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PUBCHEM-ZINC00005761

 MMsINC code: MMs02626122
Type: Neutral
Formula: C21H25N3O
SMILES:   o1c2c(nc1NC(CC1CCCCC1)c1ncccc1)cc(cc2)C
InChI:   InChI=1/C21H25N3O/c1-15-10-11-20-19(13-15)24-21(25-20)23-18(17-9-5-6-12-22-17)14-16-7-3-2-4-8-16/h5-6,9-13,16,18H,2-4,7-8,14H2,1H3,(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -6.55273  SlogP: 5.75032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099032  Sterimol/B1: 3.10463  Sterimol/B2: 3.35608  Sterimol/B3: 4.46083
  Sterimol/B4: 9.83898  Sterimol/L: 15.8621 
 
 Surface and Volume Properties
  Accessible surface: 625.478  Positive charged surface: 430.631  Negative charged surface: 194.847  Volume: 343.125
  Hydrophobic surface: 571.883  Hydrophilic surface: 53.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.