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CHEMDIV-ZINC04903046

 MMsINC code: MMs00962559
Type: Neutral
Formula: C27H28N2O2
SMILES:   O=C1N(C(CCc2ccccc2)C)C(c2c1cccc2)C(=O)NCCc1ccccc1
InChI:   InChI=1/C27H28N2O2/c1-20(16-17-21-10-4-2-5-11-21)29-25(23-14-8-9-15-24(23)27(29)31)26(30)28-19-18-22-12-6-3-7-13-22/h2-15,20,25H,16-19H2,1H3,(H,28,30)/t20-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.90771  SlogP: 4.65914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10613  Sterimol/B1: 1.969  Sterimol/B2: 5.4983  Sterimol/B3: 7.40222
  Sterimol/B4: 7.62836  Sterimol/L: 19.2508 
 
 Surface and Volume Properties
  Accessible surface: 734.936  Positive charged surface: 436.414  Negative charged surface: 298.522  Volume: 423
  Hydrophobic surface: 678.716  Hydrophilic surface: 56.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.