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ENAMINE-ZINC03329120

 MMsINC code: MMs01375452
Type: Neutral
Formula: C23H21N7O
SMILES:   o1cccc1-c1nc2n(nc(c2c(c1)-c1n2CCCCCc2nn1)C)-c1ncccc1
InChI:   InChI=1/C23H21N7O/c1-15-21-16(22-27-26-20-10-3-2-6-12-29(20)22)14-17(18-8-7-13-31-18)25-23(21)30(28-15)19-9-4-5-11-24-19/h4-5,7-9,11,13-14H,2-3,6,10,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.469 g/mol  logS: -6.4927  SlogP: 4.63519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520352  Sterimol/B1: 2.41091  Sterimol/B2: 2.92465  Sterimol/B3: 4.83579
  Sterimol/B4: 11.1984  Sterimol/L: 17.8601 
 
 Surface and Volume Properties
  Accessible surface: 664.136  Positive charged surface: 421.574  Negative charged surface: 237.351  Volume: 385.375
  Hydrophobic surface: 590.224  Hydrophilic surface: 73.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.