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NIH-ZINC04005222

 MMsINC code: MMs02526902
Type: Neutral
Formula: C23H22N6+2
SMILES:   [NH+]=1C(n2c3c([nH+]c2NC=1N)cccc3)c1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C23H20N6/c1-2-28-18-9-5-3-7-15(18)16-13-14(11-12-19(16)28)21-26-22(24)27-23-25-17-8-4-6-10-20(17)29(21)23/h3-13,21H,2H2,1H3,(H3,24,25,26,27)/p+2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-89.9492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.471 g/mol  logS: -6.65089  SlogP: 2.3128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206757  Sterimol/B1: 2.48142  Sterimol/B2: 4.77049  Sterimol/B3: 7.70186
  Sterimol/B4: 7.86483  Sterimol/L: 15.3439 
 
 Surface and Volume Properties
  Accessible surface: 643.865  Positive charged surface: 423.768  Negative charged surface: 210.003  Volume: 373.875
  Hydrophobic surface: 458.747  Hydrophilic surface: 185.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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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Ions/Tautomers related molecules: no related molecules available.