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CHEMDIV-ZINC06737671

 MMsINC code: MMs01005916
Type: Neutral
Formula: C25H23N5O
SMILES:   O=C(NCCc1c2c([nH]c1)cccc2)CCc1nc2cccnc2n1-c1ccccc1
InChI:   InChI=1/C25H23N5O/c31-24(26-16-14-18-17-28-21-10-5-4-9-20(18)21)13-12-23-29-22-11-6-15-27-25(22)30(23)19-7-2-1-3-8-19/h1-11,15,17,28H,12-14,16H2,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.493 g/mol  logS: -5.54198  SlogP: 4.19324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283678  Sterimol/B1: 2.50728  Sterimol/B2: 3.11987  Sterimol/B3: 3.60133
  Sterimol/B4: 9.13042  Sterimol/L: 20.6338 
 
 Surface and Volume Properties
  Accessible surface: 729.145  Positive charged surface: 456.448  Negative charged surface: 268.663  Volume: 402.5
  Hydrophobic surface: 603.65  Hydrophilic surface: 125.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.