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PUBCHEM-ZINC03632644

 MMsINC code: MMs03028233
Type: Neutral
Formula: C19H22N2O
SMILES:   O=C(N1c2c(CCc3c1cccc3)cccc2)CCN(C)C
InChI:   InChI=1/C19H22N2O/c1-20(2)14-13-19(22)21-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)21/h3-10H,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.398 g/mol  logS: -3.30355  SlogP: 3.40154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135064  Sterimol/B1: 3.13152  Sterimol/B2: 4.5171  Sterimol/B3: 5.7465
  Sterimol/B4: 6.14415  Sterimol/L: 14.2956 
 
 Surface and Volume Properties
  Accessible surface: 541.476  Positive charged surface: 382.924  Negative charged surface: 158.553  Volume: 306.75
  Hydrophobic surface: 520.286  Hydrophilic surface: 21.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03028234
PUBCHEM-ZINC03632644