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CHEMDIV-ZINC05043089

 MMsINC code: MMs00982629
Type: Neutral
Formula: C24H35N3O4
SMILES:   o1c(nc(CN2CCC(CC2)C(=O)NCCC(C)C)c1C)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H35N3O4/c1-16(2)8-11-25-23(28)18-9-12-27(13-10-18)15-20-17(3)31-24(26-20)19-6-7-21(29-4)22(14-19)30-5/h6-7,14,16,18H,8-13,15H2,1-5H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.561 g/mol  logS: -5.36444  SlogP: 4.30792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988821  Sterimol/B1: 2.23271  Sterimol/B2: 3.31753  Sterimol/B3: 7.40399
  Sterimol/B4: 7.56149  Sterimol/L: 21.5825 
 
 Surface and Volume Properties
  Accessible surface: 797.179  Positive charged surface: 618.074  Negative charged surface: 179.105  Volume: 436.625
  Hydrophobic surface: 663.239  Hydrophilic surface: 133.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00982630
CHEMDIV-ZINC05043089