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CHEMBLOCK-ZINC04727156

 MMsINC code: MMs00574247
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C)c1ccc(cc1)C1NC(=O)c2c(nc(cc2COC)C)N1Cc1ccccc1
InChI:   InChI=1/C24H25N3O3/c1-16-13-19(15-29-2)21-23(25-16)27(14-17-7-5-4-6-8-17)22(26-24(21)28)18-9-11-20(30-3)12-10-18/h4-13,22H,14-15H2,1-3H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.55688  SlogP: 4.62212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20802  Sterimol/B1: 2.07509  Sterimol/B2: 4.69865  Sterimol/B3: 8.05433
  Sterimol/B4: 9.56265  Sterimol/L: 16.5736 
 
 Surface and Volume Properties
  Accessible surface: 672.781  Positive charged surface: 476.334  Negative charged surface: 196.447  Volume: 392
  Hydrophobic surface: 581.276  Hydrophilic surface: 91.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.