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COMGENEX-ZINC04423277

MMsINC code: MMs01138865

Type: Neutral
Formula: C25H31N3O3
SMILES:   O(C)c1cc(OC)ccc1-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)NC(C(C)C)C
InChI:   InChI=1/C25H31N3O3/c1-15(2)18(5)26-25(29)23-14-21(20-11-10-19(30-6)13-24(20)31-7)27-28(23)22-12-16(3)8-9-17(22)4/h8-15,18H,1-7H3,(H,26,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=127.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -6.02613  SlogP: 4.94764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861271  Sterimol/B1: 2.19832  Sterimol/B2: 3.27393  Sterimol/B3: 6.68353
  Sterimol/B4: 6.92156  Sterimol/L: 19.1456 
 
 Surface and Volume Properties
  Accessible surface: 704.254  Positive charged surface: 482.448  Negative charged surface: 221.806  Volume: 430.5
  Hydrophobic surface: 599.813  Hydrophilic surface: 104.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.