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COMGENEX-ZINC06724831

 MMsINC code: MMs01195423
Type: Neutral
Formula: C24H28ClN3O2
SMILES:   Clc1ccc(cc1)C(CC(=O)NCCN1CCOCC1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H28ClN3O2/c1-27-17-22(20-4-2-3-5-23(20)27)21(18-6-8-19(25)9-7-18)16-24(29)26-10-11-28-12-14-30-15-13-28/h2-9,17,21H,10-16H2,1H3,(H,26,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.96 g/mol  logS: -4.22443  SlogP: 4.1613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106306  Sterimol/B1: 2.2406  Sterimol/B2: 4.55079  Sterimol/B3: 7.07468
  Sterimol/B4: 8.32523  Sterimol/L: 18.8982 
 
 Surface and Volume Properties
  Accessible surface: 739.551  Positive charged surface: 502.104  Negative charged surface: 232.672  Volume: 413.375
  Hydrophobic surface: 679.982  Hydrophilic surface: 59.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01195424
COMGENEX-ZINC06724831