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ENAMINE-ZINC02638897

 MMsINC code: MMs01267609
Type: Neutral
Formula: C21H26ClN3O2
SMILES:   Clc1cc(C(=O)c2ccccc2)c(NC(=O)CNCCN(CC)CC)cc1
InChI:   InChI=1/C21H26ClN3O2/c1-3-25(4-2)13-12-23-15-20(26)24-19-11-10-17(22)14-18(19)21(27)16-8-6-5-7-9-16/h5-11,14,23H,3-4,12-13,15H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.911 g/mol  logS: -4.71332  SlogP: 3.4409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049297  Sterimol/B1: 3.83768  Sterimol/B2: 4.13909  Sterimol/B3: 4.26018
  Sterimol/B4: 8.08133  Sterimol/L: 17.9443 
 
 Surface and Volume Properties
  Accessible surface: 699.362  Positive charged surface: 421.742  Negative charged surface: 277.619  Volume: 382.5
  Hydrophobic surface: 574.656  Hydrophilic surface: 124.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01267610
ENAMINE-ZINC02638897