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IBS-ZINC02242232

 MMsINC code: MMs01813748
Type: Neutral
Formula: C18H21N5O2
SMILES:   O1Cc2c(nc3oc4c(ncnc4N4CCNCC4)c3c2)CC1(C)C
InChI:   InChI=1/C18H21N5O2/c1-18(2)8-13-11(9-24-18)7-12-14-15(25-17(12)22-13)16(21-10-20-14)23-5-3-19-4-6-23/h7,10,19H,3-6,8-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.399 g/mol  logS: -4.31677  SlogP: 2.29827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334147  Sterimol/B1: 2.6497  Sterimol/B2: 3.03366  Sterimol/B3: 3.9129
  Sterimol/B4: 7.22494  Sterimol/L: 17.5501 
 
 Surface and Volume Properties
  Accessible surface: 575.619  Positive charged surface: 457.254  Negative charged surface: 112.397  Volume: 316.5
  Hydrophobic surface: 374.033  Hydrophilic surface: 201.586
 
 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


MMs01813749
IBS-ZINC02242232