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ACROSORGANICS-ZINC04558961

 MMsINC code: MMs00018399
Type: Neutral
Formula: C12H19N2+
SMILES:   [NH2+]1CC(N(CC1)c1ccc(cc1)C)C
InChI:   InChI=1/C12H18N2/c1-10-3-5-12(6-4-10)14-8-7-13-9-11(14)2/h3-6,11,13H,7-9H2,1-2H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.298 g/mol  logS: -2.00481  SlogP: 0.76692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105594  Sterimol/B1: 3.05237  Sterimol/B2: 3.42418  Sterimol/B3: 3.76895
  Sterimol/B4: 4.67078  Sterimol/L: 12.7295 
 
 Surface and Volume Properties
  Accessible surface: 423.005  Positive charged surface: 332.465  Negative charged surface: 90.54  Volume: 216
  Hydrophobic surface: 345.417  Hydrophilic surface: 77.588
 
 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


MMs00018400
ACROSORGANICS-ZINC04558961