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CHEMDIV-ZINC04919167

 MMsINC code: MMs00967120
Type: Neutral
Formula: C24H22N4O3
SMILES:   O1c2c(C3NC(=O)N(C1(C3)C)c1ccc(cc1)C(=O)NCc1cccnc1)cccc2
InChI:   InChI=1/C24H22N4O3/c1-24-13-20(19-6-2-3-7-21(19)31-24)27-23(30)28(24)18-10-8-17(9-11-18)22(29)26-15-16-5-4-12-25-14-16/h2-12,14,20H,13,15H2,1H3,(H,26,29)(H,27,30)/t20-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -4.67899  SlogP: 4.1431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670915  Sterimol/B1: 2.40121  Sterimol/B2: 3.55302  Sterimol/B3: 6.27948
  Sterimol/B4: 7.99363  Sterimol/L: 17.4541 
 
 Surface and Volume Properties
  Accessible surface: 676.972  Positive charged surface: 430.538  Negative charged surface: 246.433  Volume: 387.25
  Hydrophobic surface: 533.133  Hydrophilic surface: 143.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.