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CHEMDIV-ZINC04572070

 MMsINC code: MMs00938163
Type: Ionized
Formula: C25H31N4O2+
SMILES:   O(C)c1ccc(cc1)CC(=O)Nc1cc2c(nc(N3CC[NH+](CC3)CC)cc2C)cc1
InChI:   InChI=1/C25H30N4O2/c1-4-28-11-13-29(14-12-28)24-15-18(2)22-17-20(7-10-23(22)27-24)26-25(30)16-19-5-8-21(31-3)9-6-19/h5-10,15,17H,4,11-14,16H2,1-3H3,(H,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -5.1174  SlogP: 2.45779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050992  Sterimol/B1: 3.59295  Sterimol/B2: 3.93431  Sterimol/B3: 5.19292
  Sterimol/B4: 6.34244  Sterimol/L: 23.0846 
 
 Surface and Volume Properties
  Accessible surface: 758.424  Positive charged surface: 557.098  Negative charged surface: 195.986  Volume: 433.25
  Hydrophobic surface: 638.776  Hydrophilic surface: 119.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00938162
CHEMDIV-ZINC04572070