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NCID-ZINC05722202

 MMsINC code: MMs02489141
Type: Neutral
Formula: C23H29N3O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)NC)CCCCNC(OCc1ccccc1)=O
InChI:   InChI=1/C23H29N3O5/c1-24-22(28)26-20(21(27)30-16-18-10-4-2-5-11-18)14-8-9-15-25-23(29)31-17-19-12-6-3-7-13-19/h2-7,10-13,20H,8-9,14-17H2,1H3,(H,25,29)(H2,24,26,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.501 g/mol  logS: -4.403  SlogP: 3.6569  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0417331  Sterimol/B1: 2.43689  Sterimol/B2: 2.53376  Sterimol/B3: 5.09939
  Sterimol/B4: 12.7328  Sterimol/L: 21.9871 
 
 Surface and Volume Properties
  Accessible surface: 810.104  Positive charged surface: 559.7  Negative charged surface: 250.404  Volume: 420.125
  Hydrophobic surface: 649.511  Hydrophilic surface: 160.593
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.