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NCID-ZINC05520041

 MMsINC code: MMs02470260
Type: Neutral
Formula: C16H25N3O2
SMILES:   O=C1NC(CC1)C(=O)NCC#CCN1C(CCCC1C)C
InChI:   InChI=1/C16H25N3O2/c1-12-6-5-7-13(2)19(12)11-4-3-10-17-16(21)14-8-9-15(20)18-14/h12-14H,5-11H2,1-2H3,(H,17,21)(H,18,20)/t12-,13+,14-/m0/s1

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Potential Energy
Epot(MMFF94)=33.0571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.395 g/mol  logS: -2.40291  SlogP: 0.647508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126788  Sterimol/B1: 1.969  Sterimol/B2: 3.61803  Sterimol/B3: 5.62032
  Sterimol/B4: 6.60336  Sterimol/L: 15.845 
 
 Surface and Volume Properties
  Accessible surface: 572.326  Positive charged surface: 410.564  Negative charged surface: 161.761  Volume: 300
  Hydrophobic surface: 377.207  Hydrophilic surface: 195.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02470261
NCID-ZINC05520041