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CHEMDIV-ZINC04718276

 MMsINC code: MMs00944341
Type: Neutral
Formula: C27H31N3O2
SMILES:   O=C(Nc1nc(NC(=O)c2ccc(cc2)CCCC)ccc1)c1ccc(cc1)CCCC
InChI:   InChI=1/C27H31N3O2/c1-3-5-8-20-12-16-22(17-13-20)26(31)29-24-10-7-11-25(28-24)30-27(32)23-18-14-21(15-19-23)9-6-4-2/h7,10-19H,3-6,8-9H2,1-2H3,(H2,28,29,30,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -8.7284  SlogP: 6.27134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220861  Sterimol/B1: 2.17359  Sterimol/B2: 2.33169  Sterimol/B3: 5.1194
  Sterimol/B4: 10.7298  Sterimol/L: 24.6016 
 
 Surface and Volume Properties
  Accessible surface: 808.892  Positive charged surface: 530.224  Negative charged surface: 278.668  Volume: 439.875
  Hydrophobic surface: 683.525  Hydrophilic surface: 125.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.