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ANALYTICONDISCOVERY-ZINC05415238

 MMsINC code: MMs00037208
Type: Neutral
Formula: C26H23N3O3
SMILES:   O=C1N(Cc2ccccc2)C(=O)NC2C1N(CC2)C(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C26H23N3O3/c30-24(21-13-11-20(12-14-21)19-9-5-2-6-10-19)28-16-15-22-23(28)25(31)29(26(32)27-22)17-18-7-3-1-4-8-18/h1-14,22-23H,15-17H2,(H,27,32)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.488 g/mol  logS: -6.41386  SlogP: 3.9551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379702  Sterimol/B1: 2.9357  Sterimol/B2: 3.4895  Sterimol/B3: 3.92301
  Sterimol/B4: 8.05577  Sterimol/L: 21.2145 
 
 Surface and Volume Properties
  Accessible surface: 691.836  Positive charged surface: 386.071  Negative charged surface: 294.618  Volume: 406.25
  Hydrophobic surface: 580.601  Hydrophilic surface: 111.235
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.