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VITASM-ZINC04742066

 MMsINC code: MMs03964130
Type: Neutral
Formula: C25H22N4O2
SMILES:   Oc1ccc(cc1)C1n2c3c(nc2NC(C)=C1C(=O)Nc1ccccc1C)cccc3
InChI:   InChI=1/C25H22N4O2/c1-15-7-3-4-8-19(15)27-24(31)22-16(2)26-25-28-20-9-5-6-10-21(20)29(25)23(22)17-11-13-18(30)14-12-17/h3-14,23,30H,1-2H3,(H,26,28)(H,27,31)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -6.3968  SlogP: 5.07342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145353  Sterimol/B1: 3.24617  Sterimol/B2: 5.01426  Sterimol/B3: 5.14151
  Sterimol/B4: 7.02881  Sterimol/L: 17.4493 
 
 Surface and Volume Properties
  Accessible surface: 639.758  Positive charged surface: 369.761  Negative charged surface: 269.996  Volume: 394.875
  Hydrophobic surface: 508.668  Hydrophilic surface: 131.09
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.