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IBS-ZINC06662663

 MMsINC code: MMs01963050
Type: Neutral
Formula: C24H37N3O4
SMILES:   O1CCC(CC1)(CNC(=O)NC(C(C)C)C(=O)NC1CCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C24H37N3O4/c1-17(2)21(22(28)26-19-6-4-5-7-19)27-23(29)25-16-24(12-14-31-15-13-24)18-8-10-20(30-3)11-9-18/h8-11,17,19,21H,4-7,12-16H2,1-3H3,(H,26,28)(H2,25,27,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.577 g/mol  logS: -3.78746  SlogP: 3.126  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128863  Sterimol/B1: 2.25098  Sterimol/B2: 6.15546  Sterimol/B3: 6.84463
  Sterimol/B4: 7.47692  Sterimol/L: 17.3632 
 
 Surface and Volume Properties
  Accessible surface: 748.705  Positive charged surface: 570.597  Negative charged surface: 178.108  Volume: 437.375
  Hydrophobic surface: 631.555  Hydrophilic surface: 117.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.