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NCID-ZINC05722205

 MMsINC code: MMs02489142
Type: Neutral
Formula: C25H29N3O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(OCc1ccccc1)=O)CCCCNC(=O)NCC#C
InChI:   InChI=1/C25H29N3O5/c1-2-16-26-24(30)27-17-10-9-15-22(23(29)32-18-20-11-5-3-6-12-20)28-25(31)33-19-21-13-7-4-8-14-21/h1,3-8,11-14,22H,9-10,15-19H2,(H,28,31)(H2,26,27,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.523 g/mol  logS: -5.32165  SlogP: 3.66031  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0467918  Sterimol/B1: 2.69537  Sterimol/B2: 4.42555  Sterimol/B3: 6.05354
  Sterimol/B4: 13.1467  Sterimol/L: 21.4219 
 
 Surface and Volume Properties
  Accessible surface: 873.423  Positive charged surface: 524.749  Negative charged surface: 348.674  Volume: 447.25
  Hydrophobic surface: 682.161  Hydrophilic surface: 191.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.