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PUBCHEM-ZINC05651663

 MMsINC code: MMs03337861
Type: Neutral
Formula: C19H22N2O
SMILES:   O=C1N(c2c(cccc2)C1(CC)c1ccccc1)CCNC
InChI:   InChI=1/C19H22N2O/c1-3-19(15-9-5-4-6-10-15)16-11-7-8-12-17(16)21(18(19)22)14-13-20-2/h4-12,20H,3,13-14H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.398 g/mol  logS: -3.79124  SlogP: 2.9487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196112  Sterimol/B1: 2.56554  Sterimol/B2: 4.56111  Sterimol/B3: 6.16592
  Sterimol/B4: 6.2758  Sterimol/L: 15.2789 
 
 Surface and Volume Properties
  Accessible surface: 541.611  Positive charged surface: 362.968  Negative charged surface: 178.643  Volume: 307.125
  Hydrophobic surface: 473.705  Hydrophilic surface: 67.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03337862
PUBCHEM-ZINC05651663