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PUBCHEM-ZINC05912330

 MMsINC code: MMs03441578
Type: Neutral
Formula: C22H31N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C\C=C/C(=O)N(C)C3CCCCC3)C2)=CC=C1
InChI:   InChI=1/C22H31N3O2/c1-23(19-7-3-2-4-8-19)21(26)11-6-12-24-14-17-13-18(16-24)20-9-5-10-22(27)25(20)15-17/h5-6,9-11,17-19H,2-4,7-8,12-16H2,1H3/b11-6-/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=84.2025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.509 g/mol  logS: -3.15684  SlogP: 2.5677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124828  Sterimol/B1: 3.07368  Sterimol/B2: 3.52403  Sterimol/B3: 5.82269
  Sterimol/B4: 6.50535  Sterimol/L: 16.3651 
 
 Surface and Volume Properties
  Accessible surface: 638.474  Positive charged surface: 481.6  Negative charged surface: 156.875  Volume: 371.875
  Hydrophobic surface: 568.526  Hydrophilic surface: 69.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03441579
PUBCHEM-ZINC05912330