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COMGENEX-ZINC06769311

 MMsINC code: MMs01202737
Type: Neutral
Formula: C22H30N3O3+
SMILES:   O1CCN(CC1)c1[nH+]cc(cc1)C(=O)N(CC1CCCCC1)Cc1ccoc1
InChI:   InChI=1/C22H29N3O3/c26-22(20-6-7-21(23-14-20)24-9-12-27-13-10-24)25(16-19-8-11-28-17-19)15-18-4-2-1-3-5-18/h6-8,11,14,17-18H,1-5,9-10,12-13,15-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -4.21356  SlogP: 3.4194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124104  Sterimol/B1: 2.56359  Sterimol/B2: 3.8166  Sterimol/B3: 5.58035
  Sterimol/B4: 7.0054  Sterimol/L: 17.1648 
 
 Surface and Volume Properties
  Accessible surface: 648.617  Positive charged surface: 494.301  Negative charged surface: 154.315  Volume: 388.75
  Hydrophobic surface: 548.137  Hydrophilic surface: 100.48
 
 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


MMs01202738
COMGENEX-ZINC06769311