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NCID-ZINC04896872

 MMsINC code: MMs02413915
Type: Tautomer
Formula: C26H24N4
SMILES:   N#CC(N1CCCN(C(C#N)c2ccccc2)C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H24N4/c27-19-24(21-11-4-1-5-12-21)29-17-10-18-30(26(29)23-15-8-3-9-16-23)25(20-28)22-13-6-2-7-14-22/h1-9,11-16,24-26H,10,17-18H2/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.506 g/mol  logS: -5.6761  SlogP: 5.50917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163187  Sterimol/B1: 2.3697  Sterimol/B2: 3.96385  Sterimol/B3: 4.75005
  Sterimol/B4: 9.20376  Sterimol/L: 15.4517 
 
 Surface and Volume Properties
  Accessible surface: 598.868  Positive charged surface: 383.002  Negative charged surface: 215.865  Volume: 394.625
  Hydrophobic surface: 505.154  Hydrophilic surface: 93.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02413914
NCID-ZINC04896872