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NANOSIN-ZINC04746561

 MMsINC code: MMs02210996
Type: Ionized
Formula: C15H21N2O+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)CCC
InChI:   InChI=1/C15H20N2O/c1-3-4-14-15-11(7-8-16-14)12-9-10(18-2)5-6-13(12)17-15/h5-6,9,14,16-17H,3-4,7-8H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.346 g/mol  logS: -2.82226  SlogP: 2.23267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371532  Sterimol/B1: 2.56025  Sterimol/B2: 2.60055  Sterimol/B3: 3.72949
  Sterimol/B4: 6.9159  Sterimol/L: 16.4647 
 
 Surface and Volume Properties
  Accessible surface: 495.156  Positive charged surface: 390.992  Negative charged surface: 98.6516  Volume: 260.25
  Hydrophobic surface: 413.328  Hydrophilic surface: 81.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02210995
NANOSIN-ZINC04746561