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AURORAFEINCHEMIE-ZINC03881309

 MMsINC code: MMs00457529
Type: Tautomer
Formula: C15H21N
SMILES:   N1Cc2c(cccc2)C(CC12CCCC2)C
InChI:   InChI=1/C15H21N/c1-12-10-15(8-4-5-9-15)16-11-13-6-2-3-7-14(12)13/h2-3,6-7,12,16H,4-5,8-11H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.34 g/mol  logS: -2.98216  SlogP: 3.8626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14339  Sterimol/B1: 2.17338  Sterimol/B2: 2.82795  Sterimol/B3: 4.042
  Sterimol/B4: 7.17428  Sterimol/L: 12.4958 
 
 Surface and Volume Properties
  Accessible surface: 428.511  Positive charged surface: 299.417  Negative charged surface: 129.094  Volume: 235
  Hydrophobic surface: 387.796  Hydrophilic surface: 40.715
 
 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:


MMs00457528
AURORAFEINCHEMIE-ZINC03881309