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NIH-ZINC04301745

 MMsINC code: MMs02534020
Type: Neutral
Formula: C25H39N3O5
SMILES:   O(C)c1ccc(cc1)CNC(=O)C1CCN(CC1)C(=O)C(NC(OC(C)(C)C)=O)CC(C)C
InChI:   InChI=1/C25H39N3O5/c1-17(2)15-21(27-24(31)33-25(3,4)5)23(30)28-13-11-19(12-14-28)22(29)26-16-18-7-9-20(32-6)10-8-18/h7-10,17,19,21H,11-16H2,1-6H3,(H,26,29)(H,27,31)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.603 g/mol  logS: -4.74727  SlogP: 3.7558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718172  Sterimol/B1: 2.39162  Sterimol/B2: 5.94148  Sterimol/B3: 6.1314
  Sterimol/B4: 7.27628  Sterimol/L: 21.5671 
 
 Surface and Volume Properties
  Accessible surface: 786.731  Positive charged surface: 571.121  Negative charged surface: 215.611  Volume: 463.75
  Hydrophobic surface: 595.333  Hydrophilic surface: 191.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.