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CHEMDIV-ZINC04732963

 MMsINC code: MMs00945601
Type: Neutral
Formula: C27H29N3O5
SMILES:   O(C)c1cc(ccc1OC)C1N(C(=O)CCC1C(=O)NCc1cccnc1)c1ccc(OC)cc1
InChI:   InChI=1/C27H29N3O5/c1-33-21-9-7-20(8-10-21)30-25(31)13-11-22(27(32)29-17-18-5-4-14-28-16-18)26(30)19-6-12-23(34-2)24(15-19)35-3/h4-10,12,14-16,22,26H,11,13,17H2,1-3H3,(H,29,32)/t22-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.545 g/mol  logS: -4.07136  SlogP: 4.27  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110093  Sterimol/B1: 2.30517  Sterimol/B2: 6.03653  Sterimol/B3: 6.5728
  Sterimol/B4: 6.88702  Sterimol/L: 19.1237 
 
 Surface and Volume Properties
  Accessible surface: 696.781  Positive charged surface: 519.662  Negative charged surface: 177.119  Volume: 448.625
  Hydrophobic surface: 604.533  Hydrophilic surface: 92.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules: no related molecules available.