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APOLLO-ZINC02379474

 MMsINC code: MMs00051517
Type: Tautomer
Formula: C12H28N3+3
SMILES:   [NH2+]1CC[NH+](CC1)CCC[NH+]1CCCCC1
InChI:   InChI=1/C12H25N3/c1-2-7-14(8-3-1)9-4-10-15-11-5-13-6-12-15/h13H,1-12H2/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.377 g/mol  logS: -0.18485  SlogP: -3.0928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500673  Sterimol/B1: 3.07713  Sterimol/B2: 3.22851  Sterimol/B3: 3.39715
  Sterimol/B4: 4.37681  Sterimol/L: 15.0157 
 
 Surface and Volume Properties
  Accessible surface: 485.605  Positive charged surface: 461.594  Negative charged surface: 24.0105  Volume: 252.375
  Hydrophobic surface: 384.101  Hydrophilic surface: 101.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs00051516
APOLLO-ZINC02379474