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NIH-ZINC03895702

 MMsINC code: MMs02526007
Type: Neutral
Formula: C20H37N3O3
SMILES:   O1CCN(CC1)CCCNC(=O)C(NC(=O)C1CCC(CC1)C)C(C)C
InChI:   InChI=1/C20H37N3O3/c1-15(2)18(22-19(24)17-7-5-16(3)6-8-17)20(25)21-9-4-10-23-11-13-26-14-12-23/h15-18H,4-14H2,1-3H3,(H,21,25)(H,22,24)/t16-,17+,18-/m1/s1

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Potential Energy
Epot(MMFF94)=83.3738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.534 g/mol  logS: -3.42731  SlogP: 1.792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517479  Sterimol/B1: 2.5626  Sterimol/B2: 3.54817  Sterimol/B3: 4.39122
  Sterimol/B4: 6.04772  Sterimol/L: 20.2372 
 
 Surface and Volume Properties
  Accessible surface: 663.224  Positive charged surface: 542.572  Negative charged surface: 120.651  Volume: 382.875
  Hydrophobic surface: 543.029  Hydrophilic surface: 120.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02526008
NIH-ZINC03895702