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CHEMDIV-ZINC03026107

 MMsINC code: MMs00904457
Type: Neutral
Formula: C24H29N3O2
SMILES:   O1CCN(CC1)CCNC(=O)CCc1c2c(n(c1)Cc1ccccc1)cccc2
InChI:   InChI=1/C24H29N3O2/c28-24(25-12-13-26-14-16-29-17-15-26)11-10-21-19-27(18-20-6-2-1-3-7-20)23-9-5-4-8-22(21)23/h1-9,19H,10-18H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -3.61558  SlogP: 3.33697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368462  Sterimol/B1: 2.59767  Sterimol/B2: 3.36241  Sterimol/B3: 4.99543
  Sterimol/B4: 8.00865  Sterimol/L: 21.6954 
 
 Surface and Volume Properties
  Accessible surface: 718.547  Positive charged surface: 509.797  Negative charged surface: 204.558  Volume: 400.75
  Hydrophobic surface: 636.974  Hydrophilic surface: 81.573
 
 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


MMs00904458
CHEMDIV-ZINC03026107