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NCID-ZINC01615563

 MMsINC code: MMs02265189
Type: Tautomer
Formula: C23H30N6
SMILES:   N(C)(C)c1ccc(cc1)C(NCCCNC(C#N)c1ccc(N(C)C)cc1)C#N
InChI:   InChI=1/C23H30N6/c1-28(2)20-10-6-18(7-11-20)22(16-24)26-14-5-15-27-23(17-25)19-8-12-21(13-9-19)29(3)4/h6-13,22-23,26-27H,5,14-15H2,1-4H3/t22-,23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.535 g/mol  logS: -3.47155  SlogP: 3.40847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397364  Sterimol/B1: 2.43833  Sterimol/B2: 3.45689  Sterimol/B3: 4.87107
  Sterimol/B4: 7.58209  Sterimol/L: 22.3485 
 
 Surface and Volume Properties
  Accessible surface: 767.56  Positive charged surface: 548.066  Negative charged surface: 219.494  Volume: 415.25
  Hydrophobic surface: 617.966  Hydrophilic surface: 149.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02265188
NCID-ZINC01615563