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PUBCHEM-ZINC06364022

 MMsINC code: MMs03688165
Type: Neutral
Formula: C24H26N4O2
SMILES:   o1cc(nc1C(N)Cc1c2c([nH]c1)cccc2)C(=O)Nc1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C24H26N4O2/c1-24(2,3)16-8-10-17(11-9-16)27-22(29)21-14-30-23(28-21)19(25)12-15-13-26-20-7-5-4-6-18(15)20/h4-11,13-14,19,26H,12,25H2,1-3H3,(H,27,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.95791  SlogP: 5.04367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187306  Sterimol/B1: 2.24424  Sterimol/B2: 4.02115  Sterimol/B3: 4.88622
  Sterimol/B4: 5.74475  Sterimol/L: 22.6607 
 
 Surface and Volume Properties
  Accessible surface: 715.261  Positive charged surface: 442.04  Negative charged surface: 268.975  Volume: 398.5
  Hydrophobic surface: 510.76  Hydrophilic surface: 204.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.