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NCID-ZINC01581081

 MMsINC code: MMs02238528
Type: Tautomer
Formula: C18H21N3
SMILES:   [nH]1cc(c2c1cccc2)CCN1CC(C)=C(CC1C#N)C
InChI:   InChI=1/C18H21N3/c1-13-9-16(10-19)21(12-14(13)2)8-7-15-11-20-18-6-4-3-5-17(15)18/h3-6,11,16,20H,7-9,12H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.387 g/mol  logS: -2.869  SlogP: 3.64465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083616  Sterimol/B1: 3.46638  Sterimol/B2: 4.51827  Sterimol/B3: 4.54285
  Sterimol/B4: 5.18584  Sterimol/L: 15.6166 
 
 Surface and Volume Properties
  Accessible surface: 541.289  Positive charged surface: 335.19  Negative charged surface: 200.96  Volume: 297.25
  Hydrophobic surface: 426.303  Hydrophilic surface: 114.986
 
 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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Parent related molecule:


MMs02238527
NCID-ZINC01581081