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COMGENEX-ZINC06776733

 MMsINC code: MMs01208987
Type: Neutral
Formula: C21H29ClN3O3+
SMILES:   Clc1cc(ccc1)C(=O)N1C(COC12CCCCC2)C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C21H28ClN3O3/c1-23-10-12-24(13-11-23)20(27)18-15-28-21(8-3-2-4-9-21)25(18)19(26)16-6-5-7-17(22)14-16/h5-7,14,18H,2-4,8-13,15H2,1H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.934 g/mol  logS: -4.06681  SlogP: 1.1983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142119  Sterimol/B1: 4.22861  Sterimol/B2: 4.34862  Sterimol/B3: 4.49454
  Sterimol/B4: 5.40613  Sterimol/L: 15.6842 
 
 Surface and Volume Properties
  Accessible surface: 595.905  Positive charged surface: 442.421  Negative charged surface: 153.483  Volume: 389.75
  Hydrophobic surface: 521.783  Hydrophilic surface: 74.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01208988
COMGENEX-ZINC06776733