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MAYBRIDGE-ZINC04390795

 MMsINC code: MMs02174391
Type: Neutral
Formula: C25H29N3O2
SMILES:   O1CCN(CC1)CCCn1c(cc(C(=O)Nc2ccccc2)c1C)-c1ccccc1
InChI:   InChI=1/C25H29N3O2/c1-20-23(25(29)26-22-11-6-3-7-12-22)19-24(21-9-4-2-5-10-21)28(20)14-8-13-27-15-17-30-18-16-27/h2-7,9-12,19H,8,13-18H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -4.79181  SlogP: 4.70452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763526  Sterimol/B1: 2.30662  Sterimol/B2: 3.15227  Sterimol/B3: 6.20225
  Sterimol/B4: 9.54628  Sterimol/L: 19.4253 
 
 Surface and Volume Properties
  Accessible surface: 702.037  Positive charged surface: 470.141  Negative charged surface: 231.896  Volume: 411.375
  Hydrophobic surface: 645.929  Hydrophilic surface: 56.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02174392
MAYBRIDGE-ZINC04390795