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OTAVA-ZINC05010559

 MMsINC code: MMs02586817
Type: Neutral
Formula: C25H30N2O4
SMILES:   O1C(CN(CC1C)Cc1c2c(oc(C)c2C(=O)Nc2ccc(cc2C)C)ccc1O)C
InChI:   InChI=1/C25H30N2O4/c1-14-6-7-20(15(2)10-14)26-25(29)23-18(5)31-22-9-8-21(28)19(24(22)23)13-27-11-16(3)30-17(4)12-27/h6-10,16-17,28H,11-13H2,1-5H3,(H,26,29)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -6.20338  SlogP: 5.19156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233304  Sterimol/B1: 4.51922  Sterimol/B2: 4.84707  Sterimol/B3: 5.8586
  Sterimol/B4: 7.10631  Sterimol/L: 15.4599 
 
 Surface and Volume Properties
  Accessible surface: 677.935  Positive charged surface: 435.418  Negative charged surface: 239.72  Volume: 418.25
  Hydrophobic surface: 565.401  Hydrophilic surface: 112.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02586818
OTAVA-ZINC05010559