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COMGENEX-ZINC00746842

MMsINC code: MMs01127198

Type: Neutral
Formula: C25H26N4O2
SMILES:   O=C(Nc1cc(C(=O)NCc2cccnc2)c(N2CCCC2)cc1)c1ccccc1C
InChI:   InChI=1/C25H26N4O2/c1-18-7-2-3-9-21(18)25(31)28-20-10-11-23(29-13-4-5-14-29)22(15-20)24(30)27-17-19-8-6-12-26-16-19/h2-3,6-12,15-16H,4-5,13-14,17H2,1H3,(H,27,30)(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=178.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -4.96447  SlogP: 4.43892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651002  Sterimol/B1: 2.52975  Sterimol/B2: 4.95813  Sterimol/B3: 6.33143
  Sterimol/B4: 8.07895  Sterimol/L: 16.9787 
 
 Surface and Volume Properties
  Accessible surface: 714.004  Positive charged surface: 495.566  Negative charged surface: 218.438  Volume: 409.75
  Hydrophobic surface: 624.184  Hydrophilic surface: 89.82
 
 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.