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CHEMDIV-ZINC04670133

 MMsINC code: MMs00940925
Type: Ionized
Formula: C18H22NO2+
SMILES:   O(C(=O)c1ccc(cc1)C[NH2+]Cc1ccc(cc1)C)CC
InChI:   InChI=1/C18H21NO2/c1-3-21-18(20)17-10-8-16(9-11-17)13-19-12-15-6-4-14(2)5-7-15/h4-11,19H,3,12-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.379 g/mol  logS: -4.05175  SlogP: 2.96812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730288  Sterimol/B1: 2.83092  Sterimol/B2: 3.14275  Sterimol/B3: 4.59385
  Sterimol/B4: 6.73662  Sterimol/L: 18.6169 
 
 Surface and Volume Properties
  Accessible surface: 596.85  Positive charged surface: 397.705  Negative charged surface: 199.145  Volume: 302.875
  Hydrophobic surface: 505.823  Hydrophilic surface: 91.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00940924
CHEMDIV-ZINC04670133