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ENAMINE-ZINC03243089

 MMsINC code: MMs01326023
Type: Neutral
Formula: C22H27N4+
SMILES:   [NH+]1(CCCN(CC1)c1nnc(c2c1cccc2)-c1cc(C)c(cc1)C)C
InChI:   InChI=1/C22H26N4/c1-16-9-10-18(15-17(16)2)21-19-7-4-5-8-20(19)22(24-23-21)26-12-6-11-25(3)13-14-26/h4-5,7-10,15H,6,11-14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.486 g/mol  logS: -5.80324  SlogP: 2.63844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758811  Sterimol/B1: 2.79657  Sterimol/B2: 3.30576  Sterimol/B3: 4.9758
  Sterimol/B4: 6.63252  Sterimol/L: 18.4249 
 
 Surface and Volume Properties
  Accessible surface: 633.974  Positive charged surface: 437.717  Negative charged surface: 185.807  Volume: 366.75
  Hydrophobic surface: 548.768  Hydrophilic surface: 85.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01326024
ENAMINE-ZINC03243089