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PUBCHEM-ZINC03145023

 MMsINC code: MMs03001053
Type: Neutral
Formula: C26H23N3O2
SMILES:   O=C(Nc1ccc(cc1)CC)c1ccccc1NC(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C26H23N3O2/c1-2-18-14-16-20(17-15-18)27-25(30)22-11-5-6-12-24(22)29-26(31)28-23-13-7-9-19-8-3-4-10-21(19)23/h3-17H,2H2,1H3,(H,27,30)(H2,28,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -8.08906  SlogP: 6.29847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539231  Sterimol/B1: 2.32678  Sterimol/B2: 3.95188  Sterimol/B3: 4.8271
  Sterimol/B4: 11.2673  Sterimol/L: 18.7411 
 
 Surface and Volume Properties
  Accessible surface: 719.623  Positive charged surface: 410.339  Negative charged surface: 298.214  Volume: 402
  Hydrophobic surface: 628.934  Hydrophilic surface: 90.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.