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LOPAC-ZINC03644410

 MMsINC code: MMs02125807
Type: Tautomer
Formula: C9H24N3+3
SMILES:   [NH2+]1C(CCCC1CC[NH3+])CC[NH3+]
InChI:   InChI=1/C9H21N3/c10-6-4-8-2-1-3-9(12-8)5-7-11/h8-9,12H,1-7,10-11H2/p+3/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.312 g/mol  logS: 0.17528  SlogP: -2.2651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127738  Sterimol/B1: 2.37429  Sterimol/B2: 2.57318  Sterimol/B3: 4.01816
  Sterimol/B4: 6.87485  Sterimol/L: 11.8954 
 
 Surface and Volume Properties
  Accessible surface: 424.935  Positive charged surface: 400.288  Negative charged surface: 24.6477  Volume: 203.375
  Hydrophobic surface: 242.984  Hydrophilic surface: 181.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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:


MMs02125806
LOPAC-ZINC03644410