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ASINEX-ZINC04384333

 MMsINC code: MMs00328995
Type: Neutral
Formula: C9H21N3
SMILES:   N(CCCN1CCN(CC1)C)C
InChI:   InChI=1/C9H21N3/c1-10-4-3-5-12-8-6-11(2)7-9-12/h10H,3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.288 g/mol  logS: 0.49613  SlogP: -0.1567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497385  Sterimol/B1: 2.9343  Sterimol/B2: 3.10401  Sterimol/B3: 3.2901
  Sterimol/B4: 4.23394  Sterimol/L: 14.5982 
 
 Surface and Volume Properties
  Accessible surface: 421.457  Positive charged surface: 405.307  Negative charged surface: 16.1505  Volume: 198.5
  Hydrophobic surface: 389.798  Hydrophilic surface: 31.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00328996
ASINEX-ZINC04384333


MMs00328997
ASINEX-ZINC04384333