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CHEMDIV-ZINC05182700

 MMsINC code: MMs00994256
Type: Neutral
Formula: C24H29N3O4
SMILES:   o1c2c(c(C(=O)Nc3ccc(OC)cc3)c1C)c(CN1CCN(CC1)CC)c(O)cc2
InChI:   InChI=1/C24H29N3O4/c1-4-26-11-13-27(14-12-26)15-19-20(28)9-10-21-23(19)22(16(2)31-21)24(29)25-17-5-7-18(30-3)8-6-17/h5-10,28H,4,11-15H2,1-3H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -5.04741  SlogP: 4.11162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185711  Sterimol/B1: 2.24265  Sterimol/B2: 4.02689  Sterimol/B3: 5.64379
  Sterimol/B4: 11.551  Sterimol/L: 15.2273 
 
 Surface and Volume Properties
  Accessible surface: 701.489  Positive charged surface: 506.813  Negative charged surface: 190.32  Volume: 414.625
  Hydrophobic surface: 591.392  Hydrophilic surface: 110.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00994257
CHEMDIV-ZINC05182700