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CHEMBRIDGE-ZINC04020171

 MMsINC code: MMs00759622
Type: Neutral
Formula: C17H24N2O
SMILES:   O=C(N1C2C(c3cc(ccc13)C)CN(CC2)C)C(C)C
InChI:   InChI=1/C17H24N2O/c1-11(2)17(20)19-15-6-5-12(3)9-13(15)14-10-18(4)8-7-16(14)19/h5-6,9,11,14,16H,7-8,10H2,1-4H3/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.392 g/mol  logS: -2.67273  SlogP: 2.78532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833608  Sterimol/B1: 3.22228  Sterimol/B2: 3.28504  Sterimol/B3: 4.2258
  Sterimol/B4: 7.47471  Sterimol/L: 13.3911 
 
 Surface and Volume Properties
  Accessible surface: 511.561  Positive charged surface: 378.313  Negative charged surface: 133.248  Volume: 283.625
  Hydrophobic surface: 450.926  Hydrophilic surface: 60.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00759623
CHEMBRIDGE-ZINC04020171