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COMGENEX-ZINC04780521

 MMsINC code: MMs01159617
Type: Neutral
Formula: C23H29N3O3
SMILES:   O=C1N(CCOC)C(Nc2ccc(cc2)C(=O)NCCCCC)c2c1cccc2
InChI:   InChI=1/C23H29N3O3/c1-3-4-7-14-24-22(27)17-10-12-18(13-11-17)25-21-19-8-5-6-9-20(19)23(28)26(21)15-16-29-2/h5-6,8-13,21,25H,3-4,7,14-16H2,1-2H3,(H,24,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -4.86714  SlogP: 3.915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516108  Sterimol/B1: 3.01541  Sterimol/B2: 5.00826  Sterimol/B3: 6.00073
  Sterimol/B4: 6.433  Sterimol/L: 21.5228 
 
 Surface and Volume Properties
  Accessible surface: 729.61  Positive charged surface: 518.077  Negative charged surface: 211.533  Volume: 399.625
  Hydrophobic surface: 617.025  Hydrophilic surface: 112.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.