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PUBCHEM-ZINC03642931

 MMsINC code: MMs03032013
Type: Neutral
Formula: C19H26N2O
SMILES:   O=C(N)C(C(C)C)(CCN(C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H26N2O/c1-14(2)19(18(20)22,11-12-21(3)4)17-10-9-15-7-5-6-8-16(15)13-17/h5-10,13-14H,11-12H2,1-4H3,(H2,20,22)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -4.78278  SlogP: 3.1706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151991  Sterimol/B1: 2.13202  Sterimol/B2: 3.36746  Sterimol/B3: 5.98837
  Sterimol/B4: 6.94706  Sterimol/L: 15.6731 
 
 Surface and Volume Properties
  Accessible surface: 542.912  Positive charged surface: 375.049  Negative charged surface: 157.599  Volume: 317.25
  Hydrophobic surface: 434.739  Hydrophilic surface: 108.173
 
 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


MMs03032014
PUBCHEM-ZINC03642931