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ANALYTICONDISCOVERY-ZINC04236051

 MMsINC code: MMs00031809
Type: Ionized
Formula: C21H21N4O5+
SMILES:   O1c2cc(ccc2OC1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)C[NH3+])C2=O)cc
1
InChI:   InChI=1/C21H20N4O5/c22-9-19(26)24-5-6-25-16(10-24)20(27)23-15-3-1-12(7-14(15)21(25)28)13-2-4-17-18(8-13)30-11-29-17/h1-4,7-8,16H,5-6,9-11,22H2,(H,23,27)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.422 g/mol  logS: -4.03982  SlogP: -0.0707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038156  Sterimol/B1: 2.35849  Sterimol/B2: 2.99777  Sterimol/B3: 4.7029
  Sterimol/B4: 5.9131  Sterimol/L: 21.0119 
 
 Surface and Volume Properties
  Accessible surface: 643.317  Positive charged surface: 450.859  Negative charged surface: 186.675  Volume: 367
  Hydrophobic surface: 396.671  Hydrophilic surface: 246.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs00031808
ANALYTICONDISCOVERY-ZINC04236051