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CHEMDIV-ZINC00985685

 MMsINC code: MMs00860913
Type: Neutral
Formula: C25H26N2O3
SMILES:   O(C)c1ccc(NC2CC(N(c3c2cc(OC)cc3)C(=O)c2ccccc2)C)cc1
InChI:   InChI=1/C25H26N2O3/c1-17-15-23(26-19-9-11-20(29-2)12-10-19)22-16-21(30-3)13-14-24(22)27(17)25(28)18-7-5-4-6-8-18/h4-14,16-17,23,26H,15H2,1-3H3/t17-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.59182  SlogP: 5.3915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083352  Sterimol/B1: 2.16469  Sterimol/B2: 2.6293  Sterimol/B3: 6.05231
  Sterimol/B4: 8.25178  Sterimol/L: 18.9143 
 
 Surface and Volume Properties
  Accessible surface: 674.08  Positive charged surface: 444.763  Negative charged surface: 229.317  Volume: 395.625
  Hydrophobic surface: 600.623  Hydrophilic surface: 73.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.