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ENAMINE-ZINC03363269

 MMsINC code: MMs01397118
Type: Tautomer
Formula: C17H23N
SMILES:   N1C(Cc2c(cccc2)C1CC(C)=C)CC(C)=C
InChI:   InChI=1/C17H23N/c1-12(2)9-15-11-14-7-5-6-8-16(14)17(18-15)10-13(3)4/h5-8,15,17-18H,1,3,9-11H2,2,4H3/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.378 g/mol  logS: -3.35325  SlogP: 4.26987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146788  Sterimol/B1: 2.08068  Sterimol/B2: 2.66052  Sterimol/B3: 4.92082
  Sterimol/B4: 7.76731  Sterimol/L: 12.7983 
 
 Surface and Volume Properties
  Accessible surface: 491.177  Positive charged surface: 307.827  Negative charged surface: 183.35  Volume: 275.25
  Hydrophobic surface: 428.463  Hydrophilic surface: 62.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01397117
ENAMINE-ZINC03363269