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IBS-ZINC02304958

 MMsINC code: MMs01828198
Type: Neutral
Formula: C28H27N5O
SMILES:   O(C)c1cc2c3ncnc(N4CCN(CC4)C(c4ccccc4)c4ccccc4)c3[nH]c2cc1
InChI:   InChI=1/C28H27N5O/c1-34-22-12-13-24-23(18-22)25-26(31-24)28(30-19-29-25)33-16-14-32(15-17-33)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18-19,27,31H,14-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.558 g/mol  logS: -6.2647  SlogP: 5.1268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491908  Sterimol/B1: 3.74987  Sterimol/B2: 4.52116  Sterimol/B3: 5.35999
  Sterimol/B4: 7.32489  Sterimol/L: 20.9789 
 
 Surface and Volume Properties
  Accessible surface: 741.3  Positive charged surface: 503.619  Negative charged surface: 231.74  Volume: 442.625
  Hydrophobic surface: 642.88  Hydrophilic surface: 98.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01828199
IBS-ZINC02304958