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PUBCHEM-ZINC02015279

 MMsINC code: MMs02851656
Type: Ionized
Formula: C18H21N2O+
SMILES:   O=C(C(N1CC[NH2+]CC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H20N2O/c21-18(16-9-5-2-6-10-16)17(15-7-3-1-4-8-15)20-13-11-19-12-14-20/h1-10,17,19H,11-14H2/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.379 g/mol  logS: -3.24697  SlogP: 1.5851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171377  Sterimol/B1: 2.56165  Sterimol/B2: 3.57074  Sterimol/B3: 4.06262
  Sterimol/B4: 9.44716  Sterimol/L: 13.5586 
 
 Surface and Volume Properties
  Accessible surface: 536.531  Positive charged surface: 366.755  Negative charged surface: 169.776  Volume: 298.125
  Hydrophobic surface: 459.857  Hydrophilic surface: 76.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02851655
PUBCHEM-ZINC02015279