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NCID-ZINC01580919

 MMsINC code: MMs02238385
Type: Ionized
Formula: C19H22NO2+
SMILES:   o1c2cc(ccc2c2c1cccc2)C(O)CC1[NH2+]CCCC1
InChI:   InChI=1/C19H21NO2/c21-17(12-14-5-3-4-10-20-14)13-8-9-16-15-6-1-2-7-18(15)22-19(16)11-13/h1-2,6-9,11,14,17,20-21H,3-5,10,12H2/p+1/t14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.39 g/mol  logS: -5.14638  SlogP: 3.2209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476017  Sterimol/B1: 2.9464  Sterimol/B2: 3.26923  Sterimol/B3: 4.18691
  Sterimol/B4: 4.64089  Sterimol/L: 18.3249 
 
 Surface and Volume Properties
  Accessible surface: 560.215  Positive charged surface: 389.078  Negative charged surface: 159.086  Volume: 303.375
  Hydrophobic surface: 493.608  Hydrophilic surface: 66.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02238384
NCID-ZINC01580919