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COMGENEX-ZINC06676174

 MMsINC code: MMs01178550
Type: Neutral
Formula: C21H28N3O3+
SMILES:   O(C(=O)c1ccccc1C(=O)N(CC1CCCCC1)Cc1[nH+]ccn1C)C
InChI:   InChI=1/C21H27N3O3/c1-23-13-12-22-19(23)15-24(14-16-8-4-3-5-9-16)20(25)17-10-6-7-11-18(17)21(26)27-2/h6-7,10-13,16H,3-5,8-9,14-15H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=55.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -4.05468  SlogP: 3.4741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331859  Sterimol/B1: 4.45652  Sterimol/B2: 5.01929  Sterimol/B3: 5.69049
  Sterimol/B4: 6.91873  Sterimol/L: 13.2639 
 
 Surface and Volume Properties
  Accessible surface: 635.11  Positive charged surface: 524.536  Negative charged surface: 110.573  Volume: 374.75
  Hydrophobic surface: 518.21  Hydrophilic surface: 116.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01178551
COMGENEX-ZINC06676174