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COMGENEX-ZINC04872187

 MMsINC code: MMs01164068
Type: Neutral
Formula: C20H34N4O
SMILES:   O=C(N1Cc2c(nc(nc2N(CC)C)C)CC1)CC(CC(C)(C)C)C
InChI:   InChI=1/C20H34N4O/c1-8-23(7)19-16-13-24(10-9-17(16)21-15(3)22-19)18(25)11-14(2)12-20(4,5)6/h14H,8-13H2,1-7H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.519 g/mol  logS: -4.52329  SlogP: 3.85459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768582  Sterimol/B1: 1.969  Sterimol/B2: 3.71428  Sterimol/B3: 4.68181
  Sterimol/B4: 8.79613  Sterimol/L: 17.2175 
 
 Surface and Volume Properties
  Accessible surface: 659.292  Positive charged surface: 505.146  Negative charged surface: 154.146  Volume: 372.125
  Hydrophobic surface: 520.614  Hydrophilic surface: 138.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.