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CHEMDIV-ZINC06743150

 MMsINC code: MMs01008076
Type: Ionized
Formula: C20H23N4O3+
SMILES:   O1c2c(cc(OCC)cc2)C(=CC1=O)C[NH+]1CCN(CC1)c1ncccn1
InChI:   InChI=1/C20H22N4O3/c1-2-26-16-4-5-18-17(13-16)15(12-19(25)27-18)14-23-8-10-24(11-9-23)20-21-6-3-7-22-20/h3-7,12-13H,2,8-11,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.429 g/mol  logS: -4.40687  SlogP: 0.5828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103906  Sterimol/B1: 2.18424  Sterimol/B2: 3.05243  Sterimol/B3: 4.85647
  Sterimol/B4: 10.7917  Sterimol/L: 16.5267 
 
 Surface and Volume Properties
  Accessible surface: 644.179  Positive charged surface: 484.873  Negative charged surface: 159.307  Volume: 355.875
  Hydrophobic surface: 495.937  Hydrophilic surface: 148.242
 
 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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Parent related molecule:


MMs01008075
CHEMDIV-ZINC06743150