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CHEMDIV-ZINC04793257

 MMsINC code: MMs00956790
Type: Neutral
Formula: C32H35N3O4
SMILES:   O(CC)c1cc(ccc1OCC)CCNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c(n(c1)
C)cccc2
InChI:   InChI=1/C32H35N3O4/c1-5-38-27-16-15-21(19-28(27)39-6-2)17-18-33-31(36)29-23-12-7-8-13-24(23)32(37)35(4)30(29)25-20-34(3)26-14-10-9-11-22(25)26/h7-16,19-20,29-30H,5-6,17-18H2,1-4H3,(H,33,36)/t29-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.649 g/mol  logS: -6.19238  SlogP: 5.69977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693041  Sterimol/B1: 4.33279  Sterimol/B2: 4.3657  Sterimol/B3: 6.49104
  Sterimol/B4: 8.40592  Sterimol/L: 21.9998 
 
 Surface and Volume Properties
  Accessible surface: 887.605  Positive charged surface: 617.954  Negative charged surface: 265.747  Volume: 525.25
  Hydrophobic surface: 774.627  Hydrophilic surface: 112.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.