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NCID-ZINC01556988

 MMsINC code: MMs02220294
Type: Neutral
Formula: C21H35N4+
SMILES:   [NH+](CCCC(Nc1cc(nc2c1ccc(N(C)C)c2)C)C)(CC)CC
InChI:   InChI=1/C21H34N4/c1-7-25(8-2)13-9-10-16(3)22-20-14-17(4)23-21-15-18(24(5)6)11-12-19(20)21/h11-12,14-16H,7-10,13H2,1-6H3,(H,22,23)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.539 g/mol  logS: -3.26935  SlogP: 3.11452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118885  Sterimol/B1: 2.558  Sterimol/B2: 5.8834  Sterimol/B3: 6.32401
  Sterimol/B4: 6.6522  Sterimol/L: 16.471 
 
 Surface and Volume Properties
  Accessible surface: 692.292  Positive charged surface: 548.834  Negative charged surface: 138.316  Volume: 391.375
  Hydrophobic surface: 589.198  Hydrophilic surface: 103.094
 
 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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Ions/Tautomers related molecules


MMs02220295
NCID-ZINC01556988