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APOLLO-ZINC00161924

 MMsINC code: MMs00046446
Type: Ionized
Formula: C12H22N3+
SMILES:   [NH2+]1CCN(CC1)CCn1c(ccc1C)C
InChI:   InChI=1/C12H21N3/c1-11-3-4-12(2)15(11)10-9-14-7-5-13-6-8-14/h3-4,13H,5-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.329 g/mol  logS: -0.13817  SlogP: 0.25034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912187  Sterimol/B1: 2.20026  Sterimol/B2: 3.15844  Sterimol/B3: 3.58103
  Sterimol/B4: 7.15278  Sterimol/L: 13.3042 
 
 Surface and Volume Properties
  Accessible surface: 460.025  Positive charged surface: 364.74  Negative charged surface: 95.2848  Volume: 236
  Hydrophobic surface: 390.887  Hydrophilic surface: 69.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00046444
APOLLO-ZINC00161924