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PHARMEK-ZINC01834069

 MMsINC code: MMs02622735
Type: Neutral
Formula: C24H22N4O5
SMILES:   OC1=NC(=O)/C(=C\c2c3c(n(c2)CC(=O)NCCOC)cccc3)/C(=O)N1c1ccccc
1
InChI:   InChI=1/C24H22N4O5/c1-33-12-11-25-21(29)15-27-14-16(18-9-5-6-10-20(18)27)13-19-22(30)26-24(32)28(23(19)31)17-7-3-2-4-8-17/h2-10,13-14H,11-12,15H2,1H3,(H,25,29)(H,26,30,32)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.463 g/mol  logS: -4.94613  SlogP: 2.5411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437277  Sterimol/B1: 2.62185  Sterimol/B2: 3.95757  Sterimol/B3: 4.0475
  Sterimol/B4: 9.50071  Sterimol/L: 22.0297 
 
 Surface and Volume Properties
  Accessible surface: 747.686  Positive charged surface: 489.072  Negative charged surface: 253.964  Volume: 414.5
  Hydrophobic surface: 571.954  Hydrophilic surface: 175.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.