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NCID-ZINC02539688

 MMsINC code: MMs02380254
Type: Neutral
Formula: C14H18N2O
SMILES:   O(C)c1cc2[nH]c3c(CCN(C)C3C)c2cc1
InChI:   InChI=1/C14H18N2O/c1-9-14-12(6-7-16(9)2)11-5-4-10(17-3)8-13(11)15-14/h4-5,8-9,15H,6-7H2,1-3H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -2.26061  SlogP: 2.82087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301577  Sterimol/B1: 2.35944  Sterimol/B2: 2.52434  Sterimol/B3: 3.43029
  Sterimol/B4: 6.21045  Sterimol/L: 14.9089 
 
 Surface and Volume Properties
  Accessible surface: 455.743  Positive charged surface: 353.509  Negative charged surface: 97.0193  Volume: 236.875
  Hydrophobic surface: 404.77  Hydrophilic surface: 50.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02380255
NCID-ZINC02539688