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ACDBLOCKS-ZINC03732290

 MMsINC code: MMs00001465
Type: Neutral
Formula: C12H19N2+
SMILES:   [NH2+]1CCCC1c1cc(N(C)C)ccc1
InChI:   InChI=1/C12H18N2/c1-14(2)11-6-3-5-10(9-11)12-7-4-8-13-12/h3,5-6,9,12-13H,4,7-8H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.298 g/mol  logS: -1.58078  SlogP: 1.2464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742321  Sterimol/B1: 3.12619  Sterimol/B2: 3.55426  Sterimol/B3: 4.19711
  Sterimol/B4: 4.54036  Sterimol/L: 13.2416 
 
 Surface and Volume Properties
  Accessible surface: 428.72  Positive charged surface: 359.858  Negative charged surface: 68.8615  Volume: 215.75
  Hydrophobic surface: 383.092  Hydrophilic surface: 45.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00001466
ACDBLOCKS-ZINC03732290