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ACDBLOCKS-ZINC03732476

MMsINC code: MMs00001529

Type: Neutral
Formula: C12H19N2+
SMILES:   [NH2+]1CCCC1Cc1nc(cc(c1)C)C
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/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=24.0546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.298 g/mol  logS: -1.39693  SlogP: 0.96671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509967  Sterimol/B1: 2.59617  Sterimol/B2: 2.79021  Sterimol/B3: 2.88518
  Sterimol/B4: 6.17642  Sterimol/L: 13.2138 
 
 Surface and Volume Properties
  Accessible surface: 434.538  Positive charged surface: 337.36  Negative charged surface: 97.1777  Volume: 214.5
  Hydrophobic surface: 405.532  Hydrophilic surface: 29.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00001530
ACDBLOCKS-ZINC03732476