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IBS-ZINC06665296

 MMsINC code: MMs01964296
Type: Neutral
Formula: C24H29N3O2
SMILES:   O(CCN1CCC(CC1)C)c1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccccc1
InChI:   InChI=1/C24H29N3O2/c1-17-10-12-27(13-11-17)14-15-29-20-8-9-21(22(28)16-20)24-23(18(2)25-26-24)19-6-4-3-5-7-19/h3-9,16-17,28H,10-15H2,1-2H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=102.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -5.81156  SlogP: 4.86842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883196  Sterimol/B1: 3.6699  Sterimol/B2: 4.90441  Sterimol/B3: 4.9767
  Sterimol/B4: 5.86307  Sterimol/L: 18.7854 
 
 Surface and Volume Properties
  Accessible surface: 700.392  Positive charged surface: 504.68  Negative charged surface: 195.713  Volume: 397.625
  Hydrophobic surface: 571.857  Hydrophilic surface: 128.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01964297
IBS-ZINC06665296