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PUBCHEM-ZINC00880452

 MMsINC code: MMs02740991
Type: Neutral
Formula: C20H27N3O3
SMILES:   O=C1Nc2cc(ccc2C=C1CN(CCO)C(=O)NC1CCCCC1)C
InChI:   InChI=1/C20H27N3O3/c1-14-7-8-15-12-16(19(25)22-18(15)11-14)13-23(9-10-24)20(26)21-17-5-3-2-4-6-17/h7-8,11-12,17,24H,2-6,9-10,13H2,1H3,(H,21,26)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -3.8751  SlogP: 2.66712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690593  Sterimol/B1: 2.53202  Sterimol/B2: 3.46284  Sterimol/B3: 4.58032
  Sterimol/B4: 8.04841  Sterimol/L: 17.213 
 
 Surface and Volume Properties
  Accessible surface: 625.662  Positive charged surface: 461.41  Negative charged surface: 164.252  Volume: 354.125
  Hydrophobic surface: 507.767  Hydrophilic surface: 117.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.