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NCID-ZINC01577507

 MMsINC code: MMs02235722
Type: Neutral
Formula: C9H21N3O
SMILES:   O=CN(CCN(C)C)CCN(C)C
InChI:   InChI=1/C9H21N3O/c1-10(2)5-7-12(9-13)8-6-11(3)4/h9H,5-8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.287 g/mol  logS: 0.65082  SlogP: -0.432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109576  Sterimol/B1: 2.20857  Sterimol/B2: 2.39665  Sterimol/B3: 4.31377
  Sterimol/B4: 5.87539  Sterimol/L: 13.09 
 
 Surface and Volume Properties
  Accessible surface: 438.869  Positive charged surface: 407.394  Negative charged surface: 31.4749  Volume: 211.375
  Hydrophobic surface: 384.706  Hydrophilic surface: 54.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02235723
NCID-ZINC01577507