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CHEMDIV-ZINC05055368

MMsINC code: MMs00984372

Type: Neutral
Formula: C20H26N2O
SMILES:   O=C(NC1CCCCC1C)C(n1cccc1)Cc1ccccc1
InChI:   InChI=1/C20H26N2O/c1-16-9-5-6-12-18(16)21-20(23)19(22-13-7-8-14-22)15-17-10-3-2-4-11-17/h2-4,7-8,10-11,13-14,16,18-19H,5-6,9,12,15H2,1H3,(H,21,23)/t16-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.2433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.441 g/mol  logS: -3.39696  SlogP: 4.06227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116759  Sterimol/B1: 3.41748  Sterimol/B2: 3.52924  Sterimol/B3: 4.30756
  Sterimol/B4: 6.68072  Sterimol/L: 15.1763 
 
 Surface and Volume Properties
  Accessible surface: 560.957  Positive charged surface: 377.254  Negative charged surface: 183.703  Volume: 332.125
  Hydrophobic surface: 515.973  Hydrophilic surface: 44.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.