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TYGER-ZINC04204183

 MMsINC code: MMs03950663
Type: Neutral
Formula: C9H21N3
SMILES:   N1CCN(CC1)CCCCCN
InChI:   InChI=1/C9H21N3/c10-4-2-1-3-7-12-8-5-11-6-9-12/h11H,1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.288 g/mol  logS: 0.29912  SlogP: 0.0206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457688  Sterimol/B1: 2.56039  Sterimol/B2: 3.0148  Sterimol/B3: 3.50227
  Sterimol/B4: 4.64709  Sterimol/L: 14.3964 
 
 Surface and Volume Properties
  Accessible surface: 423.361  Positive charged surface: 390.635  Negative charged surface: 32.7256  Volume: 196.375
  Hydrophobic surface: 321.592  Hydrophilic surface: 101.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03950664
TYGER-ZINC04204183