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CHEMDIV-ZINC04920095

 MMsINC code: MMs00967383
Type: Neutral
Formula: C22H26N4O2
SMILES:   O=C1N(Cc2c1c(ccc2)C(=O)N1CCN(CC1)CCC)Cc1cccnc1
InChI:   InChI=1/C22H26N4O2/c1-2-9-24-10-12-25(13-11-24)21(27)19-7-3-6-18-16-26(22(28)20(18)19)15-17-5-4-8-23-14-17/h3-8,14H,2,9-13,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -2.67303  SlogP: 2.9382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730849  Sterimol/B1: 3.00777  Sterimol/B2: 3.02197  Sterimol/B3: 5.06569
  Sterimol/B4: 8.13758  Sterimol/L: 19.4297 
 
 Surface and Volume Properties
  Accessible surface: 661.552  Positive charged surface: 501.463  Negative charged surface: 160.089  Volume: 374.5
  Hydrophobic surface: 560.399  Hydrophilic surface: 101.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00967384
CHEMDIV-ZINC04920095