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CHEMDIV-ZINC04778496

 MMsINC code: MMs00953178
Type: Neutral
Formula: C21H37N3O4
SMILES:   O(CC)C(=O)N1CCC(NC(=O)C(NC(=O)C2CCC(CC2)C)C(C)C)CC1
InChI:   InChI=1/C21H37N3O4/c1-5-28-21(27)24-12-10-17(11-13-24)22-20(26)18(14(2)3)23-19(25)16-8-6-15(4)7-9-16/h14-18H,5-13H2,1-4H3,(H,22,26)(H,23,25)/t15-,16+,18-/m1/s1

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Potential Energy
Epot(MMFF94)=43.9248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.544 g/mol  logS: -4.05916  SlogP: 2.6906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614391  Sterimol/B1: 2.76178  Sterimol/B2: 3.31533  Sterimol/B3: 4.0529
  Sterimol/B4: 9.87584  Sterimol/L: 17.9322 
 
 Surface and Volume Properties
  Accessible surface: 712.088  Positive charged surface: 547.578  Negative charged surface: 164.51  Volume: 404.125
  Hydrophobic surface: 560.65  Hydrophilic surface: 151.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.