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COMGENEX-ZINC00735567

 MMsINC code: MMs01125751
Type: Neutral
Formula: C25H34N4O2
SMILES:   O=C(NCc1cccnc1)c1cc(NC(=O)CC(C)(C)C)ccc1N1CCC(CC1)C
InChI:   InChI=1/C25H34N4O2/c1-18-9-12-29(13-10-18)22-8-7-20(28-23(30)15-25(2,3)4)14-21(22)24(31)27-17-19-6-5-11-26-16-19/h5-8,11,14,16,18H,9-10,12-13,15,17H2,1-4H3,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.573 g/mol  logS: -5.19443  SlogP: 4.889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683713  Sterimol/B1: 2.14964  Sterimol/B2: 3.55501  Sterimol/B3: 3.94271
  Sterimol/B4: 13.8822  Sterimol/L: 17.8163 
 
 Surface and Volume Properties
  Accessible surface: 759.218  Positive charged surface: 567.298  Negative charged surface: 191.92  Volume: 436.375
  Hydrophobic surface: 600.498  Hydrophilic surface: 158.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.