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CHEMDIV-ZINC04034831

 MMsINC code: MMs00923397
Type: Neutral
Formula: C21H37N3O4
SMILES:   O(CC)C(=O)N1CCC(NC(=O)C(NC(=O)C2CCCCC2)CC(C)C)CC1
InChI:   InChI=1/C21H37N3O4/c1-4-28-21(27)24-12-10-17(11-13-24)22-20(26)18(14-15(2)3)23-19(25)16-8-6-5-7-9-16/h15-18H,4-14H2,1-3H3,(H,22,26)(H,23,25)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=34.0995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.544 g/mol  logS: -4.37261  SlogP: 2.8347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080847  Sterimol/B1: 2.09609  Sterimol/B2: 3.63097  Sterimol/B3: 6.0542
  Sterimol/B4: 6.87088  Sterimol/L: 21.0736 
 
 Surface and Volume Properties
  Accessible surface: 720.646  Positive charged surface: 557.89  Negative charged surface: 162.757  Volume: 403.875
  Hydrophobic surface: 569.619  Hydrophilic surface: 151.027
 
 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.