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PUBCHEM-ZINC05161585

 MMsINC code: MMs03217032
Type: Neutral
Formula: C18H22N2O
SMILES:   O(CC1C=C2C(N(C1)C)Cc1c3c2cccc3n(c1)C)C
InChI:   InChI=1/C18H22N2O/c1-19-9-12(11-21-3)7-15-14-5-4-6-16-18(14)13(8-17(15)19)10-20(16)2/h4-7,10,12,17H,8-9,11H2,1-3H3/t12-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.387 g/mol  logS: -2.18748  SlogP: 3.05357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412419  Sterimol/B1: 2.95522  Sterimol/B2: 3.2465  Sterimol/B3: 5.20038
  Sterimol/B4: 6.04271  Sterimol/L: 15.4186 
 
 Surface and Volume Properties
  Accessible surface: 534.443  Positive charged surface: 432.753  Negative charged surface: 96.9396  Volume: 294.25
  Hydrophobic surface: 501.11  Hydrophilic surface: 33.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03217033
PUBCHEM-ZINC05161585