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CHEMDIV-ZINC02502287

 MMsINC code: MMs00882696
Type: Ionized
Formula: C23H31N4+
SMILES:   [NH+]1(CCN(CC1)C)C(c1c2c([nH]c1C)cccc2)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N4/c1-17-22(20-7-5-6-8-21(20)24-17)23(27-15-13-26(4)14-16-27)18-9-11-19(12-10-18)25(2)3/h5-12,23-24H,13-16H2,1-4H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.529 g/mol  logS: -3.57727  SlogP: 2.55752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191512  Sterimol/B1: 2.42629  Sterimol/B2: 6.80576  Sterimol/B3: 7.1113
  Sterimol/B4: 7.26727  Sterimol/L: 15.8683 
 
 Surface and Volume Properties
  Accessible surface: 652.924  Positive charged surface: 520.062  Negative charged surface: 131.202  Volume: 392.875
  Hydrophobic surface: 615.976  Hydrophilic surface: 36.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00882694
CHEMDIV-ZINC02502287