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NANOSIN-ZINC04644868

 MMsINC code: MMs02208621
Type: Neutral
Formula: C14H18N2O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C(NCC3)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/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -2.33143  SlogP: 2.86877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353361  Sterimol/B1: 2.72601  Sterimol/B2: 3.04503  Sterimol/B3: 3.24479
  Sterimol/B4: 5.96587  Sterimol/L: 14.8796 
 
 Surface and Volume Properties
  Accessible surface: 455.563  Positive charged surface: 348.331  Negative charged surface: 102.085  Volume: 237.875
  Hydrophobic surface: 387.292  Hydrophilic surface: 68.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02208622
NANOSIN-ZINC04644868