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CHEMDIV-ZINC06913586

 MMsINC code: MMs01060161
Type: Neutral
Formula: C24H28ClN3O2
SMILES:   Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCCN2CCOCC2)c(C)c1C
InChI:   InChI=1/C24H28ClN3O2/c1-17-18(2)28(16-19-3-6-21(25)7-4-19)23-8-5-20(15-22(17)23)24(29)26-9-10-27-11-13-30-14-12-27/h3-8,15H,9-14,16H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.96 g/mol  logS: -4.88034  SlogP: 4.28824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323556  Sterimol/B1: 2.29434  Sterimol/B2: 3.50772  Sterimol/B3: 4.74195
  Sterimol/B4: 10.3753  Sterimol/L: 19.8807 
 
 Surface and Volume Properties
  Accessible surface: 723.971  Positive charged surface: 458.975  Negative charged surface: 259.19  Volume: 415.125
  Hydrophobic surface: 649.888  Hydrophilic surface: 74.083
 
 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


MMs01060162
CHEMDIV-ZINC06913586