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CHEMBLOCK-ZINC02472614

 MMsINC code: MMs00531849
Type: Neutral
Formula: C19H28ClN3O2
SMILES:   Clc1ccc(cc1)CCNC(=O)C(=O)NC1CC(NC(C1)(C)C)(C)C
InChI:   InChI=1/C19H28ClN3O2/c1-18(2)11-15(12-19(3,4)23-18)22-17(25)16(24)21-10-9-13-5-7-14(20)8-6-13/h5-8,15,23H,9-12H2,1-4H3,(H,21,24)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.905 g/mol  logS: -4.1275  SlogP: 2.42407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450115  Sterimol/B1: 2.20808  Sterimol/B2: 2.97298  Sterimol/B3: 4.84125
  Sterimol/B4: 6.51059  Sterimol/L: 20.665 
 
 Surface and Volume Properties
  Accessible surface: 663.963  Positive charged surface: 404.949  Negative charged surface: 259.014  Volume: 360.75
  Hydrophobic surface: 489.248  Hydrophilic surface: 174.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00531850
CHEMBLOCK-ZINC02472614