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CHEMBLOCK-ZINC04593826

 MMsINC code: MMs00560198
Type: Ionized
Formula: C22H22N3O4+
SMILES:   O=C1N(CC[NH+](C)C)C(=O)C2C1C1([N+](=O)[O-])c3c(C2c2c1cccc2)c
ccc3
InChI:   InChI=1/C22H21N3O4/c1-23(2)11-12-24-20(26)18-17-13-7-3-5-9-15(13)22(25(28)29,19(18)21(24)27)16-10-6-4-8-14(16)17/h3-10,17-19H,11-12H2,1-2H3/p+1/t17-,18-,19+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.435 g/mol  logS: -4.05707  SlogP: 0.723  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180999  Sterimol/B1: 4.15915  Sterimol/B2: 4.85121  Sterimol/B3: 4.96499
  Sterimol/B4: 5.79254  Sterimol/L: 15.9233 
 
 Surface and Volume Properties
  Accessible surface: 579.861  Positive charged surface: 375.064  Negative charged surface: 204.798  Volume: 364.75
  Hydrophobic surface: 415.431  Hydrophilic surface: 164.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00560197
CHEMBLOCK-ZINC04593826