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CHEMBRIDGE-ZINC04951603

 MMsINC code: MMs00813901
Type: Tautomer
Formula: C24H25N3O3
SMILES:   O(CC)c1ccc(cc1)C1C2C(=NC(C)=C1C(=O)Nc1cccnc1)CCCC2=O
InChI:   InChI=1/C24H25N3O3/c1-3-30-18-11-9-16(10-12-18)22-21(24(29)27-17-6-5-13-25-14-17)15(2)26-19-7-4-8-20(28)23(19)22/h5-6,9-14,22-23H,3-4,7-8H2,1-2H3,(H,27,29)/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -3.77591  SlogP: 4.3004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140254  Sterimol/B1: 2.11075  Sterimol/B2: 3.10022  Sterimol/B3: 4.95652
  Sterimol/B4: 11.4258  Sterimol/L: 15.1565 
 
 Surface and Volume Properties
  Accessible surface: 661.971  Positive charged surface: 487.875  Negative charged surface: 174.095  Volume: 386.75
  Hydrophobic surface: 582.132  Hydrophilic surface: 79.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00813900
CHEMBRIDGE-ZINC04951603