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CHEMDIV-ZINC03895882

 MMsINC code: MMs00917645
Type: Neutral
Formula: C20H37N3O3
SMILES:   O1CCN(CC1)CCNC(=O)C(NC(=O)C1CCC(CC1)C)CC(C)C
InChI:   InChI=1/C20H37N3O3/c1-15(2)14-18(22-19(24)17-6-4-16(3)5-7-17)20(25)21-8-9-23-10-12-26-13-11-23/h15-18H,4-14H2,1-3H3,(H,21,25)(H,22,24)/t16-,17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=80.4688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.534 g/mol  logS: -4.05421  SlogP: 1.792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467426  Sterimol/B1: 3.31514  Sterimol/B2: 3.79337  Sterimol/B3: 4.30981
  Sterimol/B4: 8.09799  Sterimol/L: 20.7077 
 
 Surface and Volume Properties
  Accessible surface: 702.221  Positive charged surface: 564.356  Negative charged surface: 137.866  Volume: 386.375
  Hydrophobic surface: 566.871  Hydrophilic surface: 135.35
 
 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


MMs00917646
CHEMDIV-ZINC03895882