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ACDBLOCKS-ZINC03732477

 MMsINC code: MMs00001532
Type: Tautomer
Formula: C12H18N2
SMILES:   n1c(cc(cc1C)C)CC1NCCC1
InChI:   InChI=1/C12H18N2/c1-9-6-10(2)14-12(7-9)8-11-4-3-5-13-11/h6-7,11,13H,3-5,8H2,1-2H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.29 g/mol  logS: -1.42132  SlogP: 1.99291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580093  Sterimol/B1: 2.44056  Sterimol/B2: 2.58884  Sterimol/B3: 3.69066
  Sterimol/B4: 6.45495  Sterimol/L: 12.8638 
 
 Surface and Volume Properties
  Accessible surface: 434.384  Positive charged surface: 321.548  Negative charged surface: 112.837  Volume: 211.5
  Hydrophobic surface: 420.374  Hydrophilic surface: 14.01
 
 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:


MMs00001531
ACDBLOCKS-ZINC03732477