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NCID-ZINC04934223

 MMsINC code: MMs02417033
Type: Neutral
Formula: C26H32N8O2
SMILES:   O=C(Nc1ccc(cc1)C#N)NCCCN1CCN(CC1)CCCNC(=O)Nc1ccc(cc1)C#N
InChI:   InChI=1/C26H32N8O2/c27-19-21-3-7-23(8-4-21)31-25(35)29-11-1-13-33-15-17-34(18-16-33)14-2-12-30-26(36)32-24-9-5-22(20-28)6-10-24/h3-10H,1-2,11-18H2,(H2,29,31,35)(H2,30,32,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.596 g/mol  logS: -4.31586  SlogP: 2.77097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014724  Sterimol/B1: 2.50707  Sterimol/B2: 4.05482  Sterimol/B3: 5.14022
  Sterimol/B4: 7.30101  Sterimol/L: 32.1064 
 
 Surface and Volume Properties
  Accessible surface: 901.919  Positive charged surface: 623.733  Negative charged surface: 278.186  Volume: 483.375
  Hydrophobic surface: 609.393  Hydrophilic surface: 292.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules


MMs02417034
NCID-ZINC04934223