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PUBCHEM-ZINC03690143

 MMsINC code: MMs03043441
Type: Neutral
Formula: C25H28N2O2
SMILES:   O(C)c1c2c(ccc1-c1[nH]c3c(cc(OC)cc3C)c1CCCCN)cccc2
InChI:   InChI=1/C25H28N2O2/c1-16-14-18(28-2)15-22-20(10-6-7-13-26)24(27-23(16)22)21-12-11-17-8-4-5-9-19(17)25(21)29-3/h4-5,8-9,11-12,14-15,27H,6-7,10,13,26H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -6.339  SlogP: 5.59509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118025  Sterimol/B1: 2.30068  Sterimol/B2: 2.38574  Sterimol/B3: 6.05511
  Sterimol/B4: 11.7563  Sterimol/L: 18.1946 
 
 Surface and Volume Properties
  Accessible surface: 692.681  Positive charged surface: 494.31  Negative charged surface: 184.872  Volume: 403.75
  Hydrophobic surface: 593.859  Hydrophilic surface: 98.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03043442
PUBCHEM-ZINC03690143