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PUBCHEM-ZINC03581247

 MMsINC code: MMs03016999
Type: Neutral
Formula: C9H23N3
SMILES:   N(CCCCNCC)CCCN
InChI:   InChI=1/C9H23N3/c1-2-11-7-3-4-8-12-9-5-6-10/h11-12H,2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.0396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.304 g/mol  logS: 0.2517  SlogP: 0.3145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022088  Sterimol/B1: 2.36517  Sterimol/B2: 2.49015  Sterimol/B3: 2.83441
  Sterimol/B4: 3.1653  Sterimol/L: 18.036 
 
 Surface and Volume Properties
  Accessible surface: 475.2  Positive charged surface: 416.051  Negative charged surface: 59.1486  Volume: 210.25
  Hydrophobic surface: 345.458  Hydrophilic surface: 129.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03017000
PUBCHEM-ZINC03581247