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IBS-ZINC02387272

 MMsINC code: MMs01848591
Type: Neutral
Formula: C23H30N4O2
SMILES:   O(C)c1ccc(OC)cc1CNc1nc2c(n1CCN1CCCCC1)cccc2
InChI:   InChI=1/C23H30N4O2/c1-28-19-10-11-22(29-2)18(16-19)17-24-23-25-20-8-4-5-9-21(20)27(23)15-14-26-12-6-3-7-13-26/h4-5,8-11,16H,3,6-7,12-15,17H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -4.61749  SlogP: 4.6843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16965  Sterimol/B1: 2.41997  Sterimol/B2: 6.26588  Sterimol/B3: 7.59567
  Sterimol/B4: 8.22525  Sterimol/L: 16.3317 
 
 Surface and Volume Properties
  Accessible surface: 720.422  Positive charged surface: 555.303  Negative charged surface: 165.119  Volume: 403.5
  Hydrophobic surface: 674.466  Hydrophilic surface: 45.956
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01848592
IBS-ZINC02387272