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IBS-ZINC05460505

 MMsINC code: MMs01950592
Type: Neutral
Formula: C25H26N3+
SMILES:   [nH+]1c2c(n3c1NC(CC3c1ccc(cc1)C(C)C)c1ccccc1)cccc2
InChI:   InChI=1/C25H25N3/c1-17(2)18-12-14-20(15-13-18)24-16-22(19-8-4-3-5-9-19)27-25-26-21-10-6-7-11-23(21)28(24)25/h3-15,17,22,24H,16H2,1-2H3,(H,26,27)/p+1/t22-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.504 g/mol  logS: -7.46317  SlogP: 5.9161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106562  Sterimol/B1: 2.2059  Sterimol/B2: 3.09191  Sterimol/B3: 5.10873
  Sterimol/B4: 10.9085  Sterimol/L: 16.7976 
 
 Surface and Volume Properties
  Accessible surface: 662.121  Positive charged surface: 435.939  Negative charged surface: 226.182  Volume: 388.25
  Hydrophobic surface: 563.589  Hydrophilic surface: 98.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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


MMs01950593
IBS-ZINC05460505