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CHEMDIV-ZINC06939659

 MMsINC code: MMs01065745
Type: Neutral
Formula: C23H30N6O
SMILES:   O=C(NCCCN1CCN(CC1)CC)c1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C23H30N6O/c1-2-26-15-17-27(18-16-26)12-8-11-24-22(30)21-19-25-29(20-9-4-3-5-10-20)23(21)28-13-6-7-14-28/h3-7,9-10,13-14,19H,2,8,11-12,15-18H2,1H3,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.534 g/mol  logS: -2.63087  SlogP: 2.4204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243506  Sterimol/B1: 2.25276  Sterimol/B2: 3.28313  Sterimol/B3: 4.72545
  Sterimol/B4: 7.17059  Sterimol/L: 22.6947 
 
 Surface and Volume Properties
  Accessible surface: 725.904  Positive charged surface: 523.599  Negative charged surface: 202.304  Volume: 410.875
  Hydrophobic surface: 634.362  Hydrophilic surface: 91.542
 
 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


MMs01065746
CHEMDIV-ZINC06939659