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ASINEX-ZINC04132795

 MMsINC code: MMs00308716
Type: Neutral
Formula: C24H29N3O
SMILES:   O=C1Nc2c(C=C1CNC1CCN(CC1)Cc1ccccc1)cc(cc2)CC
InChI:   InChI=1/C24H29N3O/c1-2-18-8-9-23-20(14-18)15-21(24(28)26-23)16-25-22-10-12-27(13-11-22)17-19-6-4-3-5-7-19/h3-9,14-15,22,25H,2,10-13,16-17H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.516 g/mol  logS: -5.19903  SlogP: 4.10507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374418  Sterimol/B1: 2.96176  Sterimol/B2: 3.12658  Sterimol/B3: 4.54687
  Sterimol/B4: 6.26479  Sterimol/L: 20.8749 
 
 Surface and Volume Properties
  Accessible surface: 699.508  Positive charged surface: 480.483  Negative charged surface: 219.025  Volume: 391.75
  Hydrophobic surface: 589.855  Hydrophilic surface: 109.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00308717
ASINEX-ZINC04132795