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ASINEX-ZINC04984452

 MMsINC code: MMs00422191
Type: Neutral
Formula: C16H27N3O2
SMILES:   O=C1NCC2N(C(C1)CCC2)CC(=O)N1CCCCCC1
InChI:   InChI=1/C16H27N3O2/c20-15-10-13-6-5-7-14(11-17-15)19(13)12-16(21)18-8-3-1-2-4-9-18/h13-14H,1-12H2,(H,17,20)/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=162.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.411 g/mol  logS: -1.46841  SlogP: 1.132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122768  Sterimol/B1: 3.06592  Sterimol/B2: 3.18226  Sterimol/B3: 4.68837
  Sterimol/B4: 5.25353  Sterimol/L: 14.285 
 
 Surface and Volume Properties
  Accessible surface: 503.637  Positive charged surface: 393.863  Negative charged surface: 109.774  Volume: 288.25
  Hydrophobic surface: 426.722  Hydrophilic surface: 76.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00422192
ASINEX-ZINC04984452