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COMGENEX-ZINC06835140

 MMsINC code: MMs01214013
Type: Neutral
Formula: C20H29ClN3O3+
SMILES:   Clc1ccc(cc1)C(=O)N1C(COC12CCCCC2)C(=O)NCC[NH+](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)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.923 g/mol  logS: -4.02396  SlogP: 1.1021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144184  Sterimol/B1: 2.37534  Sterimol/B2: 2.86121  Sterimol/B3: 5.62283
  Sterimol/B4: 8.03719  Sterimol/L: 15.7619 
 
 Surface and Volume Properties
  Accessible surface: 604.155  Positive charged surface: 452.886  Negative charged surface: 151.269  Volume: 383.75
  Hydrophobic surface: 505.701  Hydrophilic surface: 98.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01214014
COMGENEX-ZINC06835140