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CHEMDIV-ZINC06999984

 MMsINC code: MMs01069060
Type: Neutral
Formula: C16H27N3O2
SMILES:   o1nc(c2CCCCCc12)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C16H27N3O2/c1-3-19(4-2)12-8-11-17-16(20)15-13-9-6-5-7-10-14(13)21-18-15/h3-12H2,1-2H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=57.1344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.411 g/mol  logS: -2.68839  SlogP: 2.40514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346444  Sterimol/B1: 2.17453  Sterimol/B2: 2.42386  Sterimol/B3: 4.6688
  Sterimol/B4: 6.25302  Sterimol/L: 17.9557 
 
 Surface and Volume Properties
  Accessible surface: 578.935  Positive charged surface: 438.98  Negative charged surface: 139.955  Volume: 304.5
  Hydrophobic surface: 458.697  Hydrophilic surface: 120.238
 
 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


MMs01069061
CHEMDIV-ZINC06999984