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COMGENEX-ZINC06724832

 MMsINC code: MMs01195425
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.362 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: 0.0931607  Sterimol/B1: 2.36465  Sterimol/B2: 3.93293  Sterimol/B3: 7.44634
  Sterimol/B4: 8.54684  Sterimol/L: 19.0438 
 
 Surface and Volume Properties
  Accessible surface: 737.022  Positive charged surface: 500.689  Negative charged surface: 231.558  Volume: 413
  Hydrophobic surface: 678.931  Hydrophilic surface: 58.091
 
 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


MMs01195426
COMGENEX-ZINC06724832