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NANOSIN-ZINC04644868

 MMsINC code: MMs02208622
Type: Ionized
Formula: C14H19N2O+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)CC
InChI:   InChI=1/C14H18N2O/c1-3-12-14-10(6-7-15-12)11-8-9(17-2)4-5-13(11)16-14/h4-5,8,12,15-16H,3,6-7H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.319 g/mol  logS: -2.30704  SlogP: 1.84257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345928  Sterimol/B1: 2.67687  Sterimol/B2: 3.07923  Sterimol/B3: 3.34748
  Sterimol/B4: 6.00019  Sterimol/L: 14.938 
 
 Surface and Volume Properties
  Accessible surface: 466.291  Positive charged surface: 364.999  Negative charged surface: 96.1457  Volume: 241.25
  Hydrophobic surface: 384.335  Hydrophilic surface: 81.956
 
 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:


MMs02208621
NANOSIN-ZINC04644868