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COMGENEX-ZINC05090992

 MMsINC code: MMs01173494
Type: Neutral
Formula: C24H36N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)CC(C)C)CN(C(CC)C)C(=O)Nc1ccccc1C
InChI:   InChI=1/C24H36N4O2/c1-7-20(5)28(24(30)25-22-13-9-8-11-19(22)4)17-23(29)27(15-18(2)3)16-21-12-10-14-26(21)6/h8-14,18,20H,7,15-17H2,1-6H3,(H,25,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.578 g/mol  logS: -3.39424  SlogP: 5.27632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103761  Sterimol/B1: 2.1452  Sterimol/B2: 2.38826  Sterimol/B3: 5.30504
  Sterimol/B4: 10.5452  Sterimol/L: 15.8828 
 
 Surface and Volume Properties
  Accessible surface: 702.226  Positive charged surface: 462.368  Negative charged surface: 239.858  Volume: 434.375
  Hydrophobic surface: 581.972  Hydrophilic surface: 120.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.