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CHEMDIV-ZINC00718127

 MMsINC code: MMs00858019
Type: Ionized
Formula: C33H33N2O5-
SMILES:   O(C(C)C)c1ccc(cc1)C1N(c2c(NC3=C1C(=O)CC(C3)c1ccc(cc1)C)cccc2
)C(=O)CCC(=O)[O-]
InChI:   InChI=1/C33H34N2O5/c1-20(2)40-25-14-12-23(13-15-25)33-32-27(18-24(19-29(32)36)22-10-8-21(3)9-11-22)34-26-6-4-5-7-28(26)35(33)30(37)16-17-31(38)39/h4-15,20,24,33-34H,16-19H2,1-3H3,(H,38,39)/p-1/t24-,33+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.636 g/mol  logS: -6.92195  SlogP: 5.30842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117017  Sterimol/B1: 4.28211  Sterimol/B2: 4.54636  Sterimol/B3: 5.87952
  Sterimol/B4: 11.627  Sterimol/L: 20.7701 
 
 Surface and Volume Properties
  Accessible surface: 873.287  Positive charged surface: 526.557  Negative charged surface: 346.73  Volume: 525.75
  Hydrophobic surface: 666.767  Hydrophilic surface: 206.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs00858018
CHEMDIV-ZINC00718127