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CHEMDIV-ZINC07000057

 MMsINC code: MMs01069101
Type: Neutral
Formula: C16H25N3O2
SMILES:   o1nc(c2CCCCCc12)C(=O)NCCCN1CCCC1
InChI:   InChI=1/C16H25N3O2/c20-16(17-9-6-12-19-10-4-5-11-19)15-13-7-2-1-3-8-14(13)21-18-15/h1-12H2,(H,17,20)

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Potential Energy
Epot(MMFF94)=53.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.395 g/mol  logS: -2.58635  SlogP: 2.15914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265627  Sterimol/B1: 2.53146  Sterimol/B2: 3.13327  Sterimol/B3: 3.19303
  Sterimol/B4: 4.88478  Sterimol/L: 18.7797 
 
 Surface and Volume Properties
  Accessible surface: 565.612  Positive charged surface: 443.281  Negative charged surface: 122.331  Volume: 293.25
  Hydrophobic surface: 488.413  Hydrophilic surface: 77.199
 
 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


MMs01069102
CHEMDIV-ZINC07000057