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NCID-ZINC05395985

 MMsINC code: MMs02459346
Type: Neutral
Formula: C30H36N2O5
SMILES:   O(C)c1cc(ccc1OC)C(OCC12C3N(CC(C1)CC3CC)CCc1c2[nH]c2c1cc(OC)c
c2)=O
InChI:   InChI=1/C30H36N2O5/c1-5-19-12-18-15-30(17-37-29(33)20-6-9-25(35-3)26(13-20)36-4)27-22(10-11-32(16-18)28(19)30)23-14-21(34-2)7-8-24(23)31-27/h6-9,13-14,18-19,28,31H,5,10-12,15-17H2,1-4H3/t18-,19+,28+,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.627 g/mol  logS: -5.71713  SlogP: 4.96497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209399  Sterimol/B1: 2.0844  Sterimol/B2: 4.28747  Sterimol/B3: 5.15871
  Sterimol/B4: 14.8083  Sterimol/L: 15.4418 
 
 Surface and Volume Properties
  Accessible surface: 798.645  Positive charged surface: 613.931  Negative charged surface: 179.402  Volume: 489.5
  Hydrophobic surface: 711.332  Hydrophilic surface: 87.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02459347
NCID-ZINC05395985