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COMGENEX-ZINC04515402

 MMsINC code: MMs01144295
Type: Neutral
Formula: C23H27N3O3
SMILES:   O=C1N(CCOC)C(=Nc2c1cccc2)C(NC(=O)C(CC)c1ccccc1)C
InChI:   InChI=1/C23H27N3O3/c1-4-18(17-10-6-5-7-11-17)22(27)24-16(2)21-25-20-13-9-8-12-19(20)23(28)26(21)14-15-29-3/h5-13,16,18H,4,14-15H2,1-3H3,(H,24,27)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.27424  SlogP: 3.5173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15348  Sterimol/B1: 2.51718  Sterimol/B2: 3.53723  Sterimol/B3: 6.99957
  Sterimol/B4: 8.53476  Sterimol/L: 17.3725 
 
 Surface and Volume Properties
  Accessible surface: 699.176  Positive charged surface: 472.555  Negative charged surface: 226.621  Volume: 394.5
  Hydrophobic surface: 605.495  Hydrophilic surface: 93.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.