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CHEMDIV-ZINC06807145

 MMsINC code: MMs01034626
Type: Ionized
Formula: C25H34N5O+
SMILES:   O=C(NCCC[NH+]1CC(CC(C1)C)C)c1c(nn(c1-n1cccc1)-c1ccccc1)C
InChI:   InChI=1/C25H33N5O/c1-19-16-20(2)18-28(17-19)13-9-12-26-24(31)23-21(3)27-30(22-10-5-4-6-11-22)25(23)29-14-7-8-15-29/h4-8,10-11,14-15,19-20H,9,12-13,16-18H2,1-3H3,(H,26,31)/p+1/t19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.581 g/mol  logS: -3.70362  SlogP: 2.65212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05206  Sterimol/B1: 2.06411  Sterimol/B2: 3.0434  Sterimol/B3: 4.7392
  Sterimol/B4: 9.54854  Sterimol/L: 20.578 
 
 Surface and Volume Properties
  Accessible surface: 762.5  Positive charged surface: 516.789  Negative charged surface: 245.712  Volume: 441.875
  Hydrophobic surface: 642.256  Hydrophilic surface: 120.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01034625
CHEMDIV-ZINC06807145