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MDPI-ZINC03845570

 MMsINC code: MMs02178908
Type: Neutral
Formula: C26H27N3O3
SMILES:   O=C(NCCc1ccc(cc1NC(=O)C)CCNC(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H27N3O3/c1-19(30)29-24-18-20(14-16-27-25(31)22-8-4-2-5-9-22)12-13-21(24)15-17-28-26(32)23-10-6-3-7-11-23/h2-13,18H,14-17H2,1H3,(H,27,31)(H,28,32)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.52 g/mol  logS: -5.54533  SlogP: 3.58994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335412  Sterimol/B1: 2.28309  Sterimol/B2: 3.51713  Sterimol/B3: 4.22413
  Sterimol/B4: 8.47783  Sterimol/L: 25.2731 
 
 Surface and Volume Properties
  Accessible surface: 779.097  Positive charged surface: 453.785  Negative charged surface: 325.312  Volume: 430.25
  Hydrophobic surface: 658.271  Hydrophilic surface: 120.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.