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CHEMDIV-ZINC06807143

 MMsINC code: MMs01034621
Type: Neutral
Formula: C23H30N6O
SMILES:   O=C(NCCCN1CCN(CC1)C)c1c(nn(c1-n1cccc1)-c1ccccc1)C
InChI:   InChI=1/C23H30N6O/c1-19-21(22(30)24-11-8-12-27-17-15-26(2)16-18-27)23(28-13-6-7-14-28)29(25-19)20-9-4-3-5-10-20/h3-7,9-10,13-14H,8,11-12,15-18H2,1-2H3,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.534 g/mol  logS: -2.61705  SlogP: 2.33872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668577  Sterimol/B1: 2.28298  Sterimol/B2: 4.02955  Sterimol/B3: 4.36286
  Sterimol/B4: 9.28413  Sterimol/L: 21.0253 
 
 Surface and Volume Properties
  Accessible surface: 723.655  Positive charged surface: 514.032  Negative charged surface: 209.623  Volume: 411.625
  Hydrophobic surface: 649.465  Hydrophilic surface: 74.19
 
 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


MMs01034622
CHEMDIV-ZINC06807143