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PUBCHEM-ZINC02714826

 MMsINC code: MMs02911819
Type: Neutral
Formula: C25H25N5O
SMILES:   O=C1N(CCC1)CCCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H25N5O/c31-22-13-7-15-29(22)16-8-14-26-24-23-21(19-9-3-1-4-10-19)17-30(25(23)28-18-27-24)20-11-5-2-6-12-20/h1-6,9-12,17-18H,7-8,13-16H2,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.509 g/mol  logS: -6.56755  SlogP: 4.5119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410282  Sterimol/B1: 2.32458  Sterimol/B2: 3.45088  Sterimol/B3: 3.95109
  Sterimol/B4: 9.63563  Sterimol/L: 20.4145 
 
 Surface and Volume Properties
  Accessible surface: 715.161  Positive charged surface: 472.311  Negative charged surface: 238.229  Volume: 408.125
  Hydrophobic surface: 606.477  Hydrophilic surface: 108.684
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.