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CHEMDIV-ZINC06915376

 MMsINC code: MMs01060949
Type: Neutral
Formula: C21H25N7O2
SMILES:   O1CCN(CC1)c1nnc(-n2nc(C)c(CCC(=O)Nc3cccnc3)c2C)cc1
InChI:   InChI=1/C21H25N7O2/c1-15-18(5-8-21(29)23-17-4-3-9-22-14-17)16(2)28(26-15)20-7-6-19(24-25-20)27-10-12-30-13-11-27/h3-4,6-7,9,14H,5,8,10-13H2,1-2H3,(H,23,29)

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Potential Energy
Epot(MMFF94)=170.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.478 g/mol  logS: -2.3969  SlogP: 2.08201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265792  Sterimol/B1: 2.18846  Sterimol/B2: 2.89558  Sterimol/B3: 3.90365
  Sterimol/B4: 8.50927  Sterimol/L: 22.4666 
 
 Surface and Volume Properties
  Accessible surface: 698.138  Positive charged surface: 507.963  Negative charged surface: 190.174  Volume: 387.375
  Hydrophobic surface: 566.236  Hydrophilic surface: 131.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.