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PUBCHEM-ZINC05019921

 MMsINC code: MMs03190073
Type: Neutral
Formula: C19H18N2O
SMILES:   O=C(Nc1cc2c(cc1)cccc2)C(N)Cc1ccccc1
InChI:   InChI=1/C19H18N2O/c20-18(12-14-6-2-1-3-7-14)19(22)21-17-11-10-15-8-4-5-9-16(15)13-17/h1-11,13,18H,12,20H2,(H,21,22)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.366 g/mol  logS: -4.98558  SlogP: 3.34827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229089  Sterimol/B1: 2.53653  Sterimol/B2: 3.45127  Sterimol/B3: 4.15808
  Sterimol/B4: 4.21586  Sterimol/L: 18.4558 
 
 Surface and Volume Properties
  Accessible surface: 554.277  Positive charged surface: 312.81  Negative charged surface: 230.897  Volume: 294.125
  Hydrophobic surface: 474.928  Hydrophilic surface: 79.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03190074
PUBCHEM-ZINC05019921