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COMGENEX-ZINC06663942

 MMsINC code: MMs01177088
Type: Neutral
Formula: C20H21N4O3+
SMILES:   O1c2c(OCC1CN(C(=O)c1ccncc1)Cc1[nH+]ccn1C)cccc2
InChI:   InChI=1/C20H20N4O3/c1-23-11-10-22-19(23)13-24(20(25)15-6-8-21-9-7-15)12-16-14-26-17-4-2-3-5-18(17)27-16/h2-11,16H,12-14H2,1H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.413 g/mol  logS: -2.28438  SlogP: 2.3422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124891  Sterimol/B1: 2.54044  Sterimol/B2: 3.3815  Sterimol/B3: 5.86353
  Sterimol/B4: 7.0098  Sterimol/L: 15.6525 
 
 Surface and Volume Properties
  Accessible surface: 575.735  Positive charged surface: 438.126  Negative charged surface: 137.609  Volume: 349.5
  Hydrophobic surface: 453.467  Hydrophilic surface: 122.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs01177089
COMGENEX-ZINC06663942