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CHEMDIV-ZINC04734270

 MMsINC code: MMs00946196
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(CC)c1ccc(NC(=O)c2c3c(cccc3)c(nc2)Nc2ccc(OC)cc2)cc1
InChI:   InChI=1/C25H23N3O3/c1-3-31-20-14-10-18(11-15-20)28-25(29)23-16-26-24(22-7-5-4-6-21(22)23)27-17-8-12-19(30-2)13-9-17/h4-16H,3H2,1-2H3,(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.33416  SlogP: 5.638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161663  Sterimol/B1: 2.80503  Sterimol/B2: 3.2463  Sterimol/B3: 5.21163
  Sterimol/B4: 8.45749  Sterimol/L: 21.0446 
 
 Surface and Volume Properties
  Accessible surface: 722.847  Positive charged surface: 465.717  Negative charged surface: 244.944  Volume: 399.5
  Hydrophobic surface: 631.276  Hydrophilic surface: 91.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.