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IBS-ZINC02398180

 MMsINC code: MMs01850914
Type: Neutral
Formula: C26H31N5O
SMILES:   O=C(NC(CCc1ccccc1)C)c1c2nc3c(nc2n(CCCCC)c1N)cccc3
InChI:   InChI=1/C26H31N5O/c1-3-4-10-17-31-24(27)22(23-25(31)30-21-14-9-8-13-20(21)29-23)26(32)28-18(2)15-16-19-11-6-5-7-12-19/h5-9,11-14,18H,3-4,10,15-17,27H2,1-2H3,(H,28,32)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.568 g/mol  logS: -6.64245  SlogP: 5.37437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165955  Sterimol/B1: 3.05111  Sterimol/B2: 3.43973  Sterimol/B3: 7.48537
  Sterimol/B4: 10.4722  Sterimol/L: 19.4328 
 
 Surface and Volume Properties
  Accessible surface: 784.479  Positive charged surface: 510.044  Negative charged surface: 274.435  Volume: 441.5
  Hydrophobic surface: 635.313  Hydrophilic surface: 149.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.