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COMGENEX-ZINC04455092

 MMsINC code: MMs01139651
Type: Neutral
Formula: C24H34N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)CC(C)C)CN(C(=O)Nc1ccccc1CC)C1CC1
InChI:   InChI=1/C24H34N4O2/c1-5-19-9-6-7-11-22(19)25-24(30)28(20-12-13-20)17-23(29)27(15-18(2)3)16-21-10-8-14-26(21)4/h6-11,14,18,20H,5,12-13,15-17H2,1-4H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.562 g/mol  logS: -3.60565  SlogP: 4.89417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108096  Sterimol/B1: 3.30333  Sterimol/B2: 4.0078  Sterimol/B3: 4.4722
  Sterimol/B4: 8.61571  Sterimol/L: 17.4131 
 
 Surface and Volume Properties
  Accessible surface: 691.535  Positive charged surface: 460.331  Negative charged surface: 231.204  Volume: 428.625
  Hydrophobic surface: 550.007  Hydrophilic surface: 141.528
 
 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.