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PUBCHEM-ZINC02032166

 MMsINC code: MMs02859195
Type: Neutral
Formula: C16H27N3O
SMILES:   O(CCC)c1ccc(cc1)/C(=N\CCN(CC)CC)/N
InChI:   InChI=1/C16H27N3O/c1-4-13-20-15-9-7-14(8-10-15)16(17)18-11-12-19(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.412 g/mol  logS: -2.86344  SlogP: 2.5225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506806  Sterimol/B1: 2.20933  Sterimol/B2: 4.11506  Sterimol/B3: 4.16193
  Sterimol/B4: 6.2796  Sterimol/L: 19.219 
 
 Surface and Volume Properties
  Accessible surface: 606.9  Positive charged surface: 446.152  Negative charged surface: 160.747  Volume: 306.75
  Hydrophobic surface: 476.269  Hydrophilic surface: 130.631
 
 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


MMs02859196
PUBCHEM-ZINC02032166