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IBS-ZINC02441453

 MMsINC code: MMs01865598
Type: Neutral
Formula: C26H27N5
SMILES:   n12nc(C)c(c1N=C1C(CCC1)=C2N1CCN(CC1)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C26H27N5/c1-19-24(20-9-4-2-5-10-20)25-27-23-14-8-13-22(23)26(31(25)28-19)30-17-15-29(16-18-30)21-11-6-3-7-12-21/h2-7,9-12H,8,13-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=215.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.537 g/mol  logS: -5.89029  SlogP: 5.11932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819351  Sterimol/B1: 1.969  Sterimol/B2: 3.3808  Sterimol/B3: 4.36237
  Sterimol/B4: 10.6924  Sterimol/L: 18.5879 
 
 Surface and Volume Properties
  Accessible surface: 704.818  Positive charged surface: 475.629  Negative charged surface: 229.189  Volume: 412.25
  Hydrophobic surface: 664.338  Hydrophilic surface: 40.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.