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CHEMDIV-ZINC02497021

 MMsINC code: MMs00881733
Type: Neutral
Formula: C21H38N2O2
SMILES:   O=C(NC(CC(C)C)C(=O)NC1CCC(CC1)C)C1CCC(CC1)C
InChI:   InChI=1/C21H38N2O2/c1-14(2)13-19(21(25)22-18-11-7-16(4)8-12-18)23-20(24)17-9-5-15(3)6-10-17/h14-19H,5-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-,17+,18+,19-/m0/s1

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Potential Energy
Epot(MMFF94)=60.0795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.547 g/mol  logS: -5.8512  SlogP: 4.0385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160144  Sterimol/B1: 2.51137  Sterimol/B2: 2.53713  Sterimol/B3: 5.68545
  Sterimol/B4: 9.13124  Sterimol/L: 14.5131 
 
 Surface and Volume Properties
  Accessible surface: 651.802  Positive charged surface: 486.642  Negative charged surface: 165.16  Volume: 379.75
  Hydrophobic surface: 536.244  Hydrophilic surface: 115.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.