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COMGENEX-ZINC06707680

 MMsINC code: MMs01189678
Type: Neutral
Formula: C19H24N3O3+
SMILES:   O1CCOc2c1cc(cc2)CN(Cc1cccnc1)C(=O)C[NH+](C)C
InChI:   InChI=1/C19H23N3O3/c1-21(2)14-19(23)22(13-16-4-3-7-20-11-16)12-15-5-6-17-18(10-15)25-9-8-24-17/h3-7,10-11H,8-9,12-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -2.05788  SlogP: 1.0589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123186  Sterimol/B1: 3.18856  Sterimol/B2: 4.00869  Sterimol/B3: 4.02711
  Sterimol/B4: 8.93044  Sterimol/L: 16.6798 
 
 Surface and Volume Properties
  Accessible surface: 607.525  Positive charged surface: 480.135  Negative charged surface: 127.391  Volume: 344.375
  Hydrophobic surface: 488.128  Hydrophilic surface: 119.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs01189679
COMGENEX-ZINC06707680