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PUBCHEM-ZINC00749954

 MMsINC code: MMs02737272
Type: Neutral
Formula: C33H40N4O5
SMILES:   O(C)c1ccccc1N1CCN(CC1)c1ccc(NC(=O)c2cc(OC)cc(OC)c2)cc1C(=O)N
1CCC(CC1)C
InChI:   InChI=1/C33H40N4O5/c1-23-11-13-37(14-12-23)33(39)28-21-25(34-32(38)24-19-26(40-2)22-27(20-24)41-3)9-10-29(28)35-15-17-36(18-16-35)30-7-5-6-8-31(30)42-4/h5-10,19-23H,11-18H2,1-4H3,(H,34,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=292.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 572.706 g/mol  logS: -6.61352  SlogP: 5.1634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570213  Sterimol/B1: 2.46443  Sterimol/B2: 2.52122  Sterimol/B3: 6.03915
  Sterimol/B4: 12.3525  Sterimol/L: 23.8068 
 
 Surface and Volume Properties
  Accessible surface: 938.296  Positive charged surface: 715.288  Negative charged surface: 223.009  Volume: 562.375
  Hydrophobic surface: 814.56  Hydrophilic surface: 123.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.