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ASINEX-ZINC00213041

 MMsINC code: MMs00093410
Type: Tautomer
Formula: C17H22N2
SMILES:   n12c3C(NCC1)CCCc3c1cc(ccc12)C(C)C
InChI:   InChI=1/C17H22N2/c1-11(2)12-6-7-16-14(10-12)13-4-3-5-15-17(13)19(16)9-8-18-15/h6-7,10-11,15,18H,3-5,8-9H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.377 g/mol  logS: -3.70282  SlogP: 4.10717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068518  Sterimol/B1: 2.29921  Sterimol/B2: 4.61087  Sterimol/B3: 4.90711
  Sterimol/B4: 5.07868  Sterimol/L: 13.6356 
 
 Surface and Volume Properties
  Accessible surface: 494.568  Positive charged surface: 375.722  Negative charged surface: 112.863  Volume: 270.375
  Hydrophobic surface: 423.468  Hydrophilic surface: 71.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00093409
ASINEX-ZINC00213041