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ENAMINE-ZINC03206053

 MMsINC code: MMs01305963
Type: Neutral
Formula: C23H23N4+
SMILES:   [nH+]1c-2n(c3c1cccc3)C(Nc1c-2cccc1)c1cc(n(c1C)C1CC1)C
InChI:   InChI=1/C23H22N4/c1-14-13-18(15(2)26(14)16-11-12-16)23-24-19-8-4-3-7-17(19)22-25-20-9-5-6-10-21(20)27(22)23/h3-10,13,16,23-24H,11-12H2,1-2H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.465 g/mol  logS: -5.47018  SlogP: 5.03904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182832  Sterimol/B1: 2.26095  Sterimol/B2: 6.06875  Sterimol/B3: 7.10876
  Sterimol/B4: 7.47662  Sterimol/L: 14.8456 
 
 Surface and Volume Properties
  Accessible surface: 616.629  Positive charged surface: 395.528  Negative charged surface: 221.101  Volume: 364.125
  Hydrophobic surface: 531.593  Hydrophilic surface: 85.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01305964
ENAMINE-ZINC03206053