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OAKWOOD-ZINC04290668

 MMsINC code: MMs02551253
Type: Neutral
Formula: C7H18N2
SMILES:   N(C(CC)C)CCNC
InChI:   InChI=1/C7H18N2/c1-4-7(2)9-6-5-8-3/h7-9H,4-6H2,1-3H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.59661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.235 g/mol  logS: 0.01939  SlogP: 0.5939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843338  Sterimol/B1: 2.07222  Sterimol/B2: 2.7679  Sterimol/B3: 2.93195
  Sterimol/B4: 5.8552  Sterimol/L: 12.0182 
 
 Surface and Volume Properties
  Accessible surface: 372.761  Positive charged surface: 317.416  Negative charged surface: 55.3452  Volume: 161.375
  Hydrophobic surface: 292.393  Hydrophilic surface: 80.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02551255
OAKWOOD-ZINC04290668


MMs02551254
OAKWOOD-ZINC04290668