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COMGENEX-ZINC01500481

 MMsINC code: MMs01128784
Type: Neutral
Formula: C15H23N5O
SMILES:   O=C(NCC)N1Cc2c(nc(nc2N2CCCC2)C)CC1
InChI:   InChI=1/C15H23N5O/c1-3-16-15(21)20-9-6-13-12(10-20)14(18-11(2)17-13)19-7-4-5-8-19/h3-10H2,1-2H3,(H,16,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.383 g/mol  logS: -1.61644  SlogP: 1.73919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130385  Sterimol/B1: 2.51673  Sterimol/B2: 3.55654  Sterimol/B3: 4.72581
  Sterimol/B4: 7.8498  Sterimol/L: 13.2562 
 
 Surface and Volume Properties
  Accessible surface: 555.598  Positive charged surface: 440.379  Negative charged surface: 115.219  Volume: 290.5
  Hydrophobic surface: 455.167  Hydrophilic surface: 100.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.