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CHEMBLOCK-ZINC01059340

 MMsINC code: MMs00511639
Type: Neutral
Formula: C21H31N3O4
SMILES:   O(CC)C(=O)N1CCN(CC1)C(=O)C(NC(=O)c1ccc(cc1)CC)C(C)C
InChI:   InChI=1/C21H31N3O4/c1-5-16-7-9-17(10-8-16)19(25)22-18(15(3)4)20(26)23-11-13-24(14-12-23)21(27)28-6-2/h7-10,15,18H,5-6,11-14H2,1-4H3,(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.496 g/mol  logS: -3.93693  SlogP: 2.30407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654361  Sterimol/B1: 4.1972  Sterimol/B2: 4.30278  Sterimol/B3: 4.39041
  Sterimol/B4: 4.83484  Sterimol/L: 21.9718 
 
 Surface and Volume Properties
  Accessible surface: 691.831  Positive charged surface: 489.084  Negative charged surface: 202.747  Volume: 390.375
  Hydrophobic surface: 529.104  Hydrophilic surface: 162.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.