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CHEMDIV-ZINC00718127

 MMsINC code: MMs00858018
Type: Neutral
Formula: C33H34N2O5
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)/t24-,33+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.644 g/mol  logS: -6.6615  SlogP: 6.64312  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148092  Sterimol/B1: 4.40207  Sterimol/B2: 6.211  Sterimol/B3: 8.22195
  Sterimol/B4: 9.32358  Sterimol/L: 17.997 
 
 Surface and Volume Properties
  Accessible surface: 851.105  Positive charged surface: 542.735  Negative charged surface: 308.371  Volume: 518.375
  Hydrophobic surface: 637.363  Hydrophilic surface: 213.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00858019
CHEMDIV-ZINC00718127