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IBS-ZINC06658996

 MMsINC code: MMs01959797
Type: Neutral
Formula: C21H31N3O4
SMILES:   O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NC(C(=O)NCCC)C)cccc2
InChI:   InChI=1/C21H31N3O4/c1-6-11-22-18(25)14(2)23-19(26)17-12-15-9-7-8-10-16(15)13-24(17)20(27)28-21(3,4)5/h7-10,14,17H,6,11-13H2,1-5H3,(H,22,25)(H,23,26)/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.496 g/mol  logS: -3.86867  SlogP: 2.64567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661293  Sterimol/B1: 2.94301  Sterimol/B2: 4.65559  Sterimol/B3: 5.14001
  Sterimol/B4: 6.92965  Sterimol/L: 19.5613 
 
 Surface and Volume Properties
  Accessible surface: 692.039  Positive charged surface: 483.206  Negative charged surface: 208.833  Volume: 390.875
  Hydrophobic surface: 536.903  Hydrophilic surface: 155.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.