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COMGENEX-ZINC04826503

 MMsINC code: MMs01163765
Type: Neutral
Formula: C24H34N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)CC(C)C)CN(CC=C)C(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C24H34N4O2/c1-6-14-27(24(30)25-21-12-10-20(7-2)11-13-21)18-23(29)28(16-19(3)4)17-22-9-8-15-26(22)5/h6,8-13,15,19H,1,7,14,16-18H2,2-5H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.562 g/mol  logS: -3.86295  SlogP: 4.91777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141322  Sterimol/B1: 4.29879  Sterimol/B2: 4.35735  Sterimol/B3: 6.12579
  Sterimol/B4: 7.29996  Sterimol/L: 19.5003 
 
 Surface and Volume Properties
  Accessible surface: 746.004  Positive charged surface: 492.128  Negative charged surface: 253.876  Volume: 430.75
  Hydrophobic surface: 569.465  Hydrophilic surface: 176.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.