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COMGENEX-ZINC04793958

 MMsINC code: MMs01161246
Type: Neutral
Formula: C23H25N5O2
SMILES:   O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)Nc1c2c(ccc1)cccc2)C
InChI:   InChI=1/C23H25N5O2/c1-16-24-21-9-10-28(15-19(21)22(25-16)27-11-13-30-14-12-27)23(29)26-20-8-4-6-17-5-2-3-7-18(17)20/h2-8H,9-15H2,1H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=125.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -4.73007  SlogP: 3.63139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746469  Sterimol/B1: 2.57057  Sterimol/B2: 4.24671  Sterimol/B3: 5.19094
  Sterimol/B4: 7.462  Sterimol/L: 16.7829 
 
 Surface and Volume Properties
  Accessible surface: 669.171  Positive charged surface: 461.126  Negative charged surface: 196.724  Volume: 386.375
  Hydrophobic surface: 593.065  Hydrophilic surface: 76.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.