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CHEMDIV-ZINC04760919

 MMsINC code: MMs00948353
Type: Ionized
Formula: C26H33N4O2+
SMILES:   O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)NCCC[NH+]1CCC(CC1)C
InChI:   InChI=1/C26H32N4O2/c1-19-12-16-30(17-13-19)15-7-14-27-26(31)22-18-28-25(21-9-4-3-8-20(21)22)29-23-10-5-6-11-24(23)32-2/h3-6,8-11,18-19H,7,12-17H2,1-2H3,(H,27,31)(H,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.576 g/mol  logS: -5.47735  SlogP: 3.4217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198086  Sterimol/B1: 3.47058  Sterimol/B2: 3.69501  Sterimol/B3: 3.77612
  Sterimol/B4: 9.40241  Sterimol/L: 22.5872 
 
 Surface and Volume Properties
  Accessible surface: 790.467  Positive charged surface: 589.642  Negative charged surface: 191.723  Volume: 448.25
  Hydrophobic surface: 686.227  Hydrophilic surface: 104.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00948352
CHEMDIV-ZINC04760919