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CHEMBRIDGE-ZINC02848146

 MMsINC code: MMs00726454
Type: Neutral
Formula: C21H23N3O
SMILES:   O(C)c1ccc(cc1)-c1nnc(N2CCC(CC2)C)c2c1cccc2
InChI:   InChI=1/C21H23N3O/c1-15-11-13-24(14-12-15)21-19-6-4-3-5-18(19)20(22-23-21)16-7-9-17(25-2)10-8-16/h3-10,15H,11-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.435 g/mol  logS: -5.95104  SlogP: 4.5417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045321  Sterimol/B1: 3.07149  Sterimol/B2: 3.55082  Sterimol/B3: 3.65864
  Sterimol/B4: 6.99926  Sterimol/L: 18.9806 
 
 Surface and Volume Properties
  Accessible surface: 593.198  Positive charged surface: 407.643  Negative charged surface: 174.402  Volume: 337
  Hydrophobic surface: 522.357  Hydrophilic surface: 70.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.