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COMGENEX-ZINC04376575

 MMsINC code: MMs01134194
Type: Neutral
Formula: C25H31N3O3
SMILES:   O(C)c1cc(OC)ccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)NCCCCC
InChI:   InChI=1/C25H31N3O3/c1-6-7-8-13-26-25(29)23-16-21(20-11-10-19(30-4)15-24(20)31-5)27-28(23)22-12-9-17(2)14-18(22)3/h9-12,14-16H,6-8,13H2,1-5H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -6.52759  SlogP: 5.09334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027688  Sterimol/B1: 3.04597  Sterimol/B2: 3.66021  Sterimol/B3: 3.86253
  Sterimol/B4: 8.15754  Sterimol/L: 21.9233 
 
 Surface and Volume Properties
  Accessible surface: 741.233  Positive charged surface: 527.894  Negative charged surface: 213.339  Volume: 431.125
  Hydrophobic surface: 655.33  Hydrophilic surface: 85.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.