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CHEMDIV-ZINC04930674

 MMsINC code: MMs00969956
Type: Ionized
Formula: C23H31N4O2+
SMILES:   O=C1Nc2c(-c3n(C)c(cc13)C(=O)NCCC[NH+]1CCCCC1CC)cccc2
InChI:   InChI=1/C23H30N4O2/c1-3-16-9-6-7-13-27(16)14-8-12-24-23(29)20-15-18-21(26(20)2)17-10-4-5-11-19(17)25-22(18)28/h4-5,10-11,15-16H,3,6-9,12-14H2,1-2H3,(H,24,29)(H,25,28)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -4.09923  SlogP: 2.5843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550791  Sterimol/B1: 2.52131  Sterimol/B2: 3.64851  Sterimol/B3: 4.7601
  Sterimol/B4: 8.11529  Sterimol/L: 20.1281 
 
 Surface and Volume Properties
  Accessible surface: 693.359  Positive charged surface: 494.152  Negative charged surface: 199.207  Volume: 404.125
  Hydrophobic surface: 541.46  Hydrophilic surface: 151.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs00969955
CHEMDIV-ZINC04930674