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CHEMDIV-ZINC04563868

 MMsINC code: MMs00937639
Type: Neutral
Formula: C27H26N2O2
SMILES:   O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)NCCc1cc(ccc1)C
InChI:   InChI=1/C27H26N2O2/c1-18-7-6-8-19(17-18)13-15-28-26(30)24-22-11-4-5-12-23(22)27(31)29-16-14-20-9-2-3-10-21(20)25(24)29/h2-12,17,24-25H,13-16H2,1H3,(H,28,30)/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -5.91108  SlogP: 4.28616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721914  Sterimol/B1: 3.39938  Sterimol/B2: 4.17703  Sterimol/B3: 4.51051
  Sterimol/B4: 9.2355  Sterimol/L: 16.9218 
 
 Surface and Volume Properties
  Accessible surface: 698.282  Positive charged surface: 414.329  Negative charged surface: 283.953  Volume: 410
  Hydrophobic surface: 637.979  Hydrophilic surface: 60.303
 
 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.