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CHEMBLOCK-ZINC04575551

 MMsINC code: MMs00557907
Type: Neutral
Formula: C24H23N3O3
SMILES:   O(C)c1ccc(cc1)CCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1cccnc1
InChI:   InChI=1/C24H23N3O3/c1-30-21-11-9-18(10-12-21)13-15-26-24(29)22(16-19-6-5-14-25-17-19)27-23(28)20-7-3-2-4-8-20/h2-12,14,16-17H,13,15H2,1H3,(H,26,29)(H,27,28)/b22-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.66446  SlogP: 3.21997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390105  Sterimol/B1: 2.74513  Sterimol/B2: 4.78037  Sterimol/B3: 5.05427
  Sterimol/B4: 7.68513  Sterimol/L: 20.0678 
 
 Surface and Volume Properties
  Accessible surface: 714.286  Positive charged surface: 460.092  Negative charged surface: 254.194  Volume: 394.625
  Hydrophobic surface: 623.765  Hydrophilic surface: 90.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.