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NCID-ZINC05722211

 MMsINC code: MMs02489146
Type: Neutral
Formula: C25H29N3O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)NCC#C)CCCCNC(OCc1ccccc1)=O
InChI:   InChI=1/C25H29N3O5/c1-2-16-26-24(30)28-22(23(29)32-18-20-11-5-3-6-12-20)15-9-10-17-27-25(31)33-19-21-13-7-4-8-14-21/h1,3-8,11-14,22H,9-10,15-19H2,(H,27,31)(H2,26,28,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6445 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: 0.04155  Sterimol/B1: 2.49322  Sterimol/B2: 3.24993  Sterimol/B3: 4.29797
  Sterimol/B4: 15.4313  Sterimol/L: 21.9316 
 
 Surface and Volume Properties
  Accessible surface: 866.183  Positive charged surface: 532.007  Negative charged surface: 334.176  Volume: 447.25
  Hydrophobic surface: 682.326  Hydrophilic surface: 183.857
 
 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.