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CHEMDIV-ZINC04793722

 MMsINC code: MMs00956992
Type: Neutral
Formula: C31H32N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCN1CCc2c(C1)cccc2)c1c2c(n(c1)C)
cccc2
InChI:   InChI=1/C31H32N4O2/c1-33-20-26(23-11-7-8-14-27(23)33)29-28(24-12-5-6-13-25(24)31(37)34(29)2)30(36)32-16-18-35-17-15-21-9-3-4-10-22(21)19-35/h3-14,20,28-29H,15-19H2,1-2H3,(H,32,36)/t28-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.623 g/mol  logS: -5.45749  SlogP: 4.98437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11145  Sterimol/B1: 2.76395  Sterimol/B2: 3.40784  Sterimol/B3: 5.90049
  Sterimol/B4: 11.9976  Sterimol/L: 19.2868 
 
 Surface and Volume Properties
  Accessible surface: 787.486  Positive charged surface: 522.107  Negative charged surface: 262.79  Volume: 487.125
  Hydrophobic surface: 725.14  Hydrophilic surface: 62.346
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00956993
CHEMDIV-ZINC04793722