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PUBCHEM-ZINC05498597

 MMsINC code: MMs03287512
Type: Neutral
Formula: C20H22N2O2
SMILES:   O(C(=O)C1n2c3C4N(C/C(/C1C4)=C\C)CCc3c1c2cccc1)C
InChI:   InChI=1/C20H22N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,15,17,19H,8-11H2,1-2H3/b12-3+/t15-,17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -3.27735  SlogP: 3.42537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330922  Sterimol/B1: 2.05519  Sterimol/B2: 2.05577  Sterimol/B3: 7.11997
  Sterimol/B4: 9.4836  Sterimol/L: 12.9457 
 
 Surface and Volume Properties
  Accessible surface: 526.757  Positive charged surface: 385.717  Negative charged surface: 136.864  Volume: 311.625
  Hydrophobic surface: 487.724  Hydrophilic surface: 39.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03287513
PUBCHEM-ZINC05498597