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ACDBLOCKS-ZINC04234790

 MMsINC code: MMs00002052
Type: Neutral
Formula: C12H18N2
SMILES:   n1c(cc(cc1C)CC1NCCC1)C
InChI:   InChI=1/C12H18N2/c1-9-6-11(7-10(2)14-9)8-12-4-3-5-13-12/h6-7,12-13H,3-5,8H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.29 g/mol  logS: -1.10787  SlogP: 1.99291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110113  Sterimol/B1: 2.29697  Sterimol/B2: 2.95195  Sterimol/B3: 4.11508
  Sterimol/B4: 6.84958  Sterimol/L: 12.0564 
 
 Surface and Volume Properties
  Accessible surface: 437.073  Positive charged surface: 331.532  Negative charged surface: 105.542  Volume: 212.75
  Hydrophobic surface: 411.606  Hydrophilic surface: 25.467
 
 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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Ions/Tautomers related molecules


MMs00002053
ACDBLOCKS-ZINC04234790