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NCID-ZINC01615565

 MMsINC code: MMs02265193
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.93 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: 0.0288659  Sterimol/B1: 4.15414  Sterimol/B2: 4.39377  Sterimol/B3: 4.94646
  Sterimol/B4: 6.30076  Sterimol/L: 23.3501 
 
 Surface and Volume Properties
  Accessible surface: 762.375  Positive charged surface: 546.97  Negative charged surface: 215.405  Volume: 414.625
  Hydrophobic surface: 612.331  Hydrophilic surface: 150.044
 
 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:


MMs02265192
NCID-ZINC01615565