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COMGENEX-ZINC00739769

 MMsINC code: MMs01126257
Type: Neutral
Formula: C25H34N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)C1CC1)CN(C(=O)Nc1ccccc1C)C1CCCCC1
InChI:   InChI=1/C25H34N4O2/c1-19-9-6-7-13-23(19)26-25(31)29(20-10-4-3-5-11-20)18-24(30)28(21-14-15-21)17-22-12-8-16-27(22)2/h6-9,12-13,16,20-21H,3-5,10-11,14-15,17-18H2,1-2H3,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.573 g/mol  logS: -3.83082  SlogP: 5.31692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165784  Sterimol/B1: 2.52533  Sterimol/B2: 4.1652  Sterimol/B3: 5.21996
  Sterimol/B4: 11.2855  Sterimol/L: 16.8695 
 
 Surface and Volume Properties
  Accessible surface: 690.941  Positive charged surface: 470.019  Negative charged surface: 220.922  Volume: 435.375
  Hydrophobic surface: 603.927  Hydrophilic surface: 87.014
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.