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CHEMDIV-ZINC03044841

 MMsINC code: MMs00907402
Type: Neutral
Formula: C23H28N4O
SMILES:   O=C(NCCCN(CCCC)C)c1cc(nc2c1cccc2)-c1cccnc1
InChI:   InChI=1/C23H28N4O/c1-3-4-14-27(2)15-8-13-25-23(28)20-16-22(18-9-7-12-24-17-18)26-21-11-6-5-10-19(20)21/h5-7,9-12,16-17H,3-4,8,13-15H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -4.40045  SlogP: 4.1486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165062  Sterimol/B1: 2.30943  Sterimol/B2: 4.32736  Sterimol/B3: 6.58655
  Sterimol/B4: 7.58561  Sterimol/L: 20.5958 
 
 Surface and Volume Properties
  Accessible surface: 720.859  Positive charged surface: 517.276  Negative charged surface: 191.904  Volume: 391.25
  Hydrophobic surface: 623.711  Hydrophilic surface: 97.148
 
 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


MMs00907403
CHEMDIV-ZINC03044841