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NIH-ZINC04375218

 MMsINC code: MMs02534844
Type: Neutral
Formula: C23H32N8O2
SMILES:   O(C)c1cc(ccc1OC)CCn1nnnc1C(N1CCN(CC1)c1ncccn1)C(C)C
InChI:   InChI=1/C23H32N8O2/c1-17(2)21(29-12-14-30(15-13-29)23-24-9-5-10-25-23)22-26-27-28-31(22)11-8-18-6-7-19(32-3)20(16-18)33-4/h5-7,9-10,16-17,21H,8,11-15H2,1-4H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.563 g/mol  logS: -2.96881  SlogP: 2.60417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140938  Sterimol/B1: 2.49185  Sterimol/B2: 3.11205  Sterimol/B3: 6.23634
  Sterimol/B4: 9.28132  Sterimol/L: 19.2171 
 
 Surface and Volume Properties
  Accessible surface: 743.632  Positive charged surface: 559.556  Negative charged surface: 153.036  Volume: 440.625
  Hydrophobic surface: 629.371  Hydrophilic surface: 114.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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


MMs02534845
NIH-ZINC04375218