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MAYBRIDGE-ZINC04344395

 MMsINC code: MMs02169784
Type: Neutral
Formula: C20H26N6O3
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(O)CN1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C20H26N6O3/c1-22-18-17(19(28)23(2)20(22)29)26(14-21-18)13-16(27)12-24-8-10-25(11-9-24)15-6-4-3-5-7-15/h3-7,14,16,27H,8-13H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.467 g/mol  logS: -2.25427  SlogP: 0.9744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698455  Sterimol/B1: 2.38591  Sterimol/B2: 4.38827  Sterimol/B3: 5.47156
  Sterimol/B4: 6.10774  Sterimol/L: 19.3158 
 
 Surface and Volume Properties
  Accessible surface: 661.577  Positive charged surface: 512.198  Negative charged surface: 149.379  Volume: 379
  Hydrophobic surface: 532.071  Hydrophilic surface: 129.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs02169785
MAYBRIDGE-ZINC04344395