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ASINEX-ZINC00892511

 MMsINC code: MMs00210252
Type: Neutral
Formula: C25H29NO4
SMILES:   O1CCC(CC1(C)C)C(CCN1C(=O)c2c(cccc2)C1=O)c1ccc(OC)cc1
InChI:   InChI=1/C25H29NO4/c1-25(2)16-18(13-15-30-25)20(17-8-10-19(29-3)11-9-17)12-14-26-23(27)21-6-4-5-7-22(21)24(26)28/h4-11,18,20H,12-16H2,1-3H3/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -5.31658  SlogP: 4.6703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128848  Sterimol/B1: 1.99607  Sterimol/B2: 3.86334  Sterimol/B3: 6.18065
  Sterimol/B4: 11.4028  Sterimol/L: 16.3164 
 
 Surface and Volume Properties
  Accessible surface: 692.357  Positive charged surface: 467.564  Negative charged surface: 224.793  Volume: 405.75
  Hydrophobic surface: 566.146  Hydrophilic surface: 126.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.