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CHEMDIV-ZINC06785815

 MMsINC code: MMs01023484
Type: Neutral
Formula: C21H27ClN4O2
SMILES:   Clc1cc(NC(=O)NCCN2CCN(CC2)c2ccc(OC)cc2)ccc1C
InChI:   InChI=1/C21H27ClN4O2/c1-16-3-4-17(15-20(16)22)24-21(27)23-9-10-25-11-13-26(14-12-25)18-5-7-19(28-2)8-6-18/h3-8,15H,9-14H2,1-2H3,(H2,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.926 g/mol  logS: -4.14181  SlogP: 3.60072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295483  Sterimol/B1: 2.52859  Sterimol/B2: 2.90159  Sterimol/B3: 4.25111
  Sterimol/B4: 6.31665  Sterimol/L: 23.8039 
 
 Surface and Volume Properties
  Accessible surface: 707.9  Positive charged surface: 489.696  Negative charged surface: 218.204  Volume: 386.25
  Hydrophobic surface: 617.738  Hydrophilic surface: 90.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01023485
CHEMDIV-ZINC06785815