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CHEMDIV-ZINC04793515

 MMsINC code: MMs00956888
Type: Neutral
Formula: C32H34N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NC1CCN(CC1)Cc1ccccc1)c1c2c(n(c1)C
)cccc2
InChI:   InChI=1/C32H34N4O2/c1-34-21-27(24-12-8-9-15-28(24)34)30-29(25-13-6-7-14-26(25)32(38)35(30)2)31(37)33-23-16-18-36(19-17-23)20-22-10-4-3-5-11-22/h3-15,21,23,29-30H,16-20H2,1-2H3,(H,33,37)/t29-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.65 g/mol  logS: -5.826  SlogP: 5.5907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977319  Sterimol/B1: 2.24047  Sterimol/B2: 3.68431  Sterimol/B3: 5.38751
  Sterimol/B4: 11.8572  Sterimol/L: 19.9161 
 
 Surface and Volume Properties
  Accessible surface: 795.252  Positive charged surface: 527.017  Negative charged surface: 265.646  Volume: 501.75
  Hydrophobic surface: 735.446  Hydrophilic surface: 59.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00956889
CHEMDIV-ZINC04793515