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PUBCHEM-ZINC01845404

 MMsINC code: MMs02823761
Type: Ionized
Formula: C10H29N4+3
SMILES:   [NH2+](CCC[NH2+]C)CCNCCC[NH2+]C
InChI:   InChI=1/C10H26N4/c1-11-5-3-7-13-9-10-14-8-4-6-12-2/h11-14H,3-10H2,1-2H3/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.37 g/mol  logS: 1.01133  SlogP: -3.694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175994  Sterimol/B1: 2.32575  Sterimol/B2: 2.40098  Sterimol/B3: 2.78928
  Sterimol/B4: 3.06883  Sterimol/L: 20.717 
 
 Surface and Volume Properties
  Accessible surface: 547.534  Positive charged surface: 535.006  Negative charged surface: 12.5278  Volume: 250.25
  Hydrophobic surface: 365.898  Hydrophilic surface: 181.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Parent related molecule:


MMs02823760
PUBCHEM-ZINC01845404