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CHEMDIV-ZINC04894226

 MMsINC code: MMs00961812
Type: Neutral
Formula: C20H28N2O2
SMILES:   O=C1N(C(CC)C)C(c2c1cccc2)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C20H28N2O2/c1-4-14(3)22-18(16-7-5-6-8-17(16)20(22)24)19(23)21-15-11-9-13(2)10-12-15/h5-8,13-15,18H,4,9-12H2,1-3H3,(H,21,23)/t13-,14-,15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.456 g/mol  logS: -4.56254  SlogP: 3.7724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118402  Sterimol/B1: 2.17786  Sterimol/B2: 3.10614  Sterimol/B3: 5.52344
  Sterimol/B4: 8.47792  Sterimol/L: 15.6229 
 
 Surface and Volume Properties
  Accessible surface: 593.785  Positive charged surface: 410.041  Negative charged surface: 183.744  Volume: 341.125
  Hydrophobic surface: 490.48  Hydrophilic surface: 103.305
 
 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.