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COMGENEX-ZINC06776501

 MMsINC code: MMs01208739
Type: Neutral
Formula: C22H32N3O3+
SMILES:   O1CC(N(C(=O)c2cc(ccc2)C)C12CCCCC2)C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C22H31N3O3/c1-17-7-6-8-18(15-17)20(26)25-19(16-28-22(25)9-4-3-5-10-22)21(27)24-13-11-23(2)12-14-24/h6-8,15,19H,3-5,9-14,16H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -3.80644  SlogP: 0.85332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159282  Sterimol/B1: 2.54651  Sterimol/B2: 2.69001  Sterimol/B3: 5.98351
  Sterimol/B4: 8.08908  Sterimol/L: 15.5783 
 
 Surface and Volume Properties
  Accessible surface: 598.457  Positive charged surface: 485.33  Negative charged surface: 113.126  Volume: 392.125
  Hydrophobic surface: 525.251  Hydrophilic surface: 73.206
 
 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


MMs01208740
COMGENEX-ZINC06776501