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NCID-ZINC01657776

 MMsINC code: MMs02295844
Type: Tautomer
Formula: C11H28N3+3
SMILES:   [NH+](CCC[NH+]1CCCC1)(CC[NH2+]C)C
InChI:   InChI=1/C11H25N3/c1-12-6-11-13(2)7-5-10-14-8-3-4-9-14/h12H,3-11H2,1-2H3/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.366 g/mol  logS: 0.16576  SlogP: -3.2369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06283  Sterimol/B1: 2.5344  Sterimol/B2: 3.14632  Sterimol/B3: 3.60044
  Sterimol/B4: 4.98258  Sterimol/L: 16.8574 
 
 Surface and Volume Properties
  Accessible surface: 499.525  Positive charged surface: 478.879  Negative charged surface: 20.6463  Volume: 245.875
  Hydrophobic surface: 371.27  Hydrophilic surface: 128.255
 
 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:


MMs02295843
NCID-ZINC01657776