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IBS-ZINC02246672

 MMsINC code: MMs01814357
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(C)c1cc2c3ncnc(N4CCN(CC4)Cc4ccccc4)c3[nH]c2cc1OC
InChI:   InChI=1/C23H25N5O2/c1-29-19-12-17-18(13-20(19)30-2)26-22-21(17)24-15-25-23(22)28-10-8-27(9-11-28)14-16-6-4-3-5-7-16/h3-7,12-13,15,26H,8-11,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -4.54718  SlogP: 3.7169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546587  Sterimol/B1: 3.02967  Sterimol/B2: 4.96487  Sterimol/B3: 5.76246
  Sterimol/B4: 6.84211  Sterimol/L: 19.0087 
 
 Surface and Volume Properties
  Accessible surface: 696.672  Positive charged surface: 529.938  Negative charged surface: 161.17  Volume: 387.125
  Hydrophobic surface: 582.471  Hydrophilic surface: 114.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs01814358
IBS-ZINC02246672