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COMGENEX-ZINC06688833

 MMsINC code: MMs01183865
Type: Neutral
Formula: C25H24N4O
SMILES:   O=C(N(Cc1ccc(cc1)-c1ccccc1)Cc1[nH]ccn1)CCc1cccnc1
InChI:   InChI=1/C25H24N4O/c30-25(13-10-20-5-4-14-26-17-20)29(19-24-27-15-16-28-24)18-21-8-11-23(12-9-21)22-6-2-1-3-7-22/h1-9,11-12,14-17H,10,13,18-19H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -4.50849  SlogP: 5.16607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652569  Sterimol/B1: 2.98424  Sterimol/B2: 4.30801  Sterimol/B3: 4.70693
  Sterimol/B4: 8.72127  Sterimol/L: 19.18 
 
 Surface and Volume Properties
  Accessible surface: 701.746  Positive charged surface: 434.355  Negative charged surface: 256.32  Volume: 402.25
  Hydrophobic surface: 601.735  Hydrophilic surface: 100.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.