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NCID-ZINC01858496

 MMsINC code: MMs02372830
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C(NCCc1c2c([nH]c1-c1[nH]c3c(cccc3)c1CCNC(=O)C)cccc2)C
InChI:   InChI=1/C24H26N4O2/c1-15(29)25-13-11-19-17-7-3-5-9-21(17)27-23(19)24-20(12-14-26-16(2)30)18-8-4-6-10-22(18)28-24/h3-10,27-28H,11-14H2,1-2H3,(H,25,29)(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -4.75858  SlogP: 3.67334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.402315  Sterimol/B1: 2.798  Sterimol/B2: 5.3774  Sterimol/B3: 7.78812
  Sterimol/B4: 9.80549  Sterimol/L: 14.8426 
 
 Surface and Volume Properties
  Accessible surface: 725.124  Positive charged surface: 438.869  Negative charged surface: 276.669  Volume: 403
  Hydrophobic surface: 577.721  Hydrophilic surface: 147.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.