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IBS-ZINC02100978

 MMsINC code: MMs01785039
Type: Neutral
Formula: C25H23N5O
SMILES:   O(C)c1ccc(cc1Cn1nnc2c1cccc2)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C25H23N5O/c1-31-23-11-10-16(14-17(23)15-30-22-9-5-4-8-21(22)28-29-30)24-25-19(12-13-26-24)18-6-2-3-7-20(18)27-25/h2-11,14,24,26-27H,12-13,15H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.493 g/mol  logS: -5.00404  SlogP: 4.56647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999974  Sterimol/B1: 2.04905  Sterimol/B2: 3.36264  Sterimol/B3: 6.84529
  Sterimol/B4: 7.25525  Sterimol/L: 19.1488 
 
 Surface and Volume Properties
  Accessible surface: 672.706  Positive charged surface: 419.143  Negative charged surface: 248.022  Volume: 396.875
  Hydrophobic surface: 570.102  Hydrophilic surface: 102.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01785040
IBS-ZINC02100978