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IBS-ZINC02413723

 MMsINC code: MMs01856114
Type: Neutral
Formula: C18H23N5O3
SMILES:   O(C)c1cc2c3ncnc(N4CCN(CC4)CCO)c3[nH]c2cc1OC
InChI:   InChI=1/C18H23N5O3/c1-25-14-9-12-13(10-15(14)26-2)21-17-16(12)19-11-20-18(17)23-5-3-22(4-6-23)7-8-24/h9-11,21,24H,3-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.414 g/mol  logS: -2.57674  SlogP: 1.2426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389286  Sterimol/B1: 3.42597  Sterimol/B2: 4.15403  Sterimol/B3: 4.8773
  Sterimol/B4: 7.32623  Sterimol/L: 17.7596 
 
 Surface and Volume Properties
  Accessible surface: 623.85  Positive charged surface: 522.111  Negative charged surface: 96.1753  Volume: 333.875
  Hydrophobic surface: 465.637  Hydrophilic surface: 158.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01856115
IBS-ZINC02413723