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NCID-ZINC01657928

 MMsINC code: MMs02295986
Type: Neutral
Formula: C16H29N3O3
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1C(=O)NCCN1CCCC1
InChI:   InChI=1/C16H29N3O3/c1-16(2,3)22-15(21)19-11-6-7-13(19)14(20)17-8-12-18-9-4-5-10-18/h13H,4-12H2,1-3H3,(H,17,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=53.0222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.426 g/mol  logS: -1.89079  SlogP: 1.5979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047613  Sterimol/B1: 1.97547  Sterimol/B2: 3.18921  Sterimol/B3: 4.75247
  Sterimol/B4: 7.98139  Sterimol/L: 17.2251 
 
 Surface and Volume Properties
  Accessible surface: 611.863  Positive charged surface: 486.601  Negative charged surface: 125.262  Volume: 320.875
  Hydrophobic surface: 510.206  Hydrophilic surface: 101.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02295987
NCID-ZINC01657928