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PUBCHEM-ZINC05996311

 MMsINC code: MMs03480283
Type: Neutral
Formula: C9H18N2
SMILES:   N(CCCCNC)CC=C=C
InChI:   InChI=1/C9H18N2/c1-3-4-8-11-9-6-5-7-10-2/h4,10-11H,1,5-9H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.19551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.257 g/mol  logS: -0.22459  SlogP: 0.9167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450046  Sterimol/B1: 2.40865  Sterimol/B2: 3.04866  Sterimol/B3: 3.19883
  Sterimol/B4: 3.30641  Sterimol/L: 16.3989 
 
 Surface and Volume Properties
  Accessible surface: 435.514  Positive charged surface: 346.03  Negative charged surface: 89.4846  Volume: 186.625
  Hydrophobic surface: 332.315  Hydrophilic surface: 103.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03480284
PUBCHEM-ZINC05996311