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PUBCHEM-ZINC03797417

 MMsINC code: MMs03076470
Type: Neutral
Formula: C24H22N4O2
SMILES:   O=C1N(c2c(cccc2)C(=NC1NC(=O)Nc1cc(ccc1)C)c1ccccc1)C
InChI:   InChI=1/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -5.9897  SlogP: 3.95662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142611  Sterimol/B1: 2.96568  Sterimol/B2: 4.85481  Sterimol/B3: 5.93556
  Sterimol/B4: 7.55621  Sterimol/L: 16.6482 
 
 Surface and Volume Properties
  Accessible surface: 681.907  Positive charged surface: 413.859  Negative charged surface: 268.048  Volume: 385.5
  Hydrophobic surface: 585.321  Hydrophilic surface: 96.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.