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ENAMINE-ZINC03274491

MMsINC code: MMs01344529

Type: Neutral
Formula: C21H25N3O
SMILES:   O=C(Nc1ccc(cc1)C)Cn1c2c(nc1CCCCC)cccc2
InChI:   InChI=1/C21H25N3O/c1-3-4-5-10-20-23-18-8-6-7-9-19(18)24(20)15-21(25)22-17-13-11-16(2)12-14-17/h6-9,11-14H,3-5,10,15H2,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -5.90866  SlogP: 4.98249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136121  Sterimol/B1: 2.37536  Sterimol/B2: 3.33641  Sterimol/B3: 4.42977
  Sterimol/B4: 10.4584  Sterimol/L: 15.7863 
 
 Surface and Volume Properties
  Accessible surface: 646.25  Positive charged surface: 423.018  Negative charged surface: 223.232  Volume: 352.25
  Hydrophobic surface: 573.211  Hydrophilic surface: 73.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.