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CHEMDIV-ZINC03025660

 MMsINC code: MMs00904353
Type: Neutral
Formula: C23H27N3O
SMILES:   O=C(NC1CCCCC1C)c1cc2nc(n(c2cc1)-c1cc(ccc1)C)C
InChI:   InChI=1/C23H27N3O/c1-15-7-6-9-19(13-15)26-17(3)24-21-14-18(11-12-22(21)26)23(27)25-20-10-5-4-8-16(20)2/h6-7,9,11-14,16,20H,4-5,8,10H2,1-3H3,(H,25,27)/t16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.489 g/mol  logS: -5.8077  SlogP: 4.95084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564908  Sterimol/B1: 2.37129  Sterimol/B2: 2.86012  Sterimol/B3: 5.76035
  Sterimol/B4: 7.31748  Sterimol/L: 19.3224 
 
 Surface and Volume Properties
  Accessible surface: 660.005  Positive charged surface: 428.151  Negative charged surface: 231.854  Volume: 373.375
  Hydrophobic surface: 582.885  Hydrophilic surface: 77.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.