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CHEMDIV-ZINC06720700

 MMsINC code: MMs01000035
Type: Neutral
Formula: C23H28N6O
SMILES:   O=C(NCCN(C)C)c1c2c(cccc2)c(nc1)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C23H28N6O/c1-27(2)12-11-25-23(30)20-17-26-22(19-8-4-3-7-18(19)20)29-15-13-28(14-16-29)21-9-5-6-10-24-21/h3-10,17H,11-16H2,1-2H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.518 g/mol  logS: -3.21102  SlogP: 2.2478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335375  Sterimol/B1: 2.13847  Sterimol/B2: 3.15749  Sterimol/B3: 4.11385
  Sterimol/B4: 9.63323  Sterimol/L: 22.0555 
 
 Surface and Volume Properties
  Accessible surface: 716.569  Positive charged surface: 562.351  Negative charged surface: 145.522  Volume: 405.125
  Hydrophobic surface: 641.905  Hydrophilic surface: 74.664
 
 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


MMs01000036
CHEMDIV-ZINC06720700