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NANOSIN-ZINC04644867

 MMsINC code: MMs02208619
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4701 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: 0.0311844  Sterimol/B1: 2.71403  Sterimol/B2: 2.99863  Sterimol/B3: 3.20783
  Sterimol/B4: 5.98182  Sterimol/L: 14.8701 
 
 Surface and Volume Properties
  Accessible surface: 460.752  Positive charged surface: 349.74  Negative charged surface: 105.776  Volume: 236.875
  Hydrophobic surface: 392.205  Hydrophilic surface: 68.547
 
 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


MMs02208620
NANOSIN-ZINC04644867