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CHEMDIV-ZINC00427017

MMsINC code: MMs00851969

Type: Neutral
Formula: C20H28N2O2
SMILES:   O=C1N(Cc2ccc(cc2)CC)C(CC1)(C(=O)NC1CCCC1)C
InChI:   InChI=1/C20H28N2O2/c1-3-15-8-10-16(11-9-15)14-22-18(23)12-13-20(22,2)19(24)21-17-6-4-5-7-17/h8-11,17H,3-7,12-14H2,1-2H3,(H,21,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.6194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.456 g/mol  logS: -4.10239  SlogP: 3.45527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220699  Sterimol/B1: 3.03495  Sterimol/B2: 3.65543  Sterimol/B3: 4.78798
  Sterimol/B4: 8.46422  Sterimol/L: 13.9892 
 
 Surface and Volume Properties
  Accessible surface: 550.343  Positive charged surface: 383.587  Negative charged surface: 166.756  Volume: 342.75
  Hydrophobic surface: 452.947  Hydrophilic surface: 97.396
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.