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ACROSORGANICS-ZINC04558959

 MMsINC code: MMs00018397
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.473 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: 0.105327  Sterimol/B1: 3.05976  Sterimol/B2: 3.41702  Sterimol/B3: 3.7663
  Sterimol/B4: 4.68018  Sterimol/L: 12.7293 
 
 Surface and Volume Properties
  Accessible surface: 420.751  Positive charged surface: 330.331  Negative charged surface: 90.4201  Volume: 216.75
  Hydrophobic surface: 345.029  Hydrophilic surface: 75.722
 
 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


MMs00018398
ACROSORGANICS-ZINC04558959