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COMGENEX-ZINC06835141

 MMsINC code: MMs01214016
Type: Tautomer
Formula: C20H28ClN3O3
SMILES:   Clc1ccc(cc1)C(=O)N1C(COC12CCCCC2)C(=O)NCCN(C)C
InChI:   InChI=1/C20H28ClN3O3/c1-23(2)13-12-22-18(25)17-14-27-20(10-4-3-5-11-20)24(17)19(26)15-6-8-16(21)9-7-15/h6-9,17H,3-5,10-14H2,1-2H3,(H,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.915 g/mol  logS: -4.04835  SlogP: 2.5192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814694  Sterimol/B1: 3.47863  Sterimol/B2: 3.78619  Sterimol/B3: 3.92776
  Sterimol/B4: 7.65135  Sterimol/L: 16.4211 
 
 Surface and Volume Properties
  Accessible surface: 602.707  Positive charged surface: 432.702  Negative charged surface: 170.005  Volume: 369
  Hydrophobic surface: 562.206  Hydrophilic surface: 40.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01214015
COMGENEX-ZINC06835141