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CHEMDIV-ZINC06860017

 MMsINC code: MMs01048250
Type: Neutral
Formula: C22H26N4O2
SMILES:   o1nc(c2c1cccc2)CNC(=O)Nc1ccc(cc1)CN1CCC(CC1)C
InChI:   InChI=1/C22H26N4O2/c1-16-10-12-26(13-11-16)15-17-6-8-18(9-7-17)24-22(27)23-14-20-19-4-2-3-5-21(19)28-25-20/h2-9,16H,10-15H2,1H3,(H2,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -4.98286  SlogP: 4.9142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410914  Sterimol/B1: 2.27923  Sterimol/B2: 3.53349  Sterimol/B3: 4.12289
  Sterimol/B4: 6.68045  Sterimol/L: 21.124 
 
 Surface and Volume Properties
  Accessible surface: 681.914  Positive charged surface: 456.743  Negative charged surface: 221.31  Volume: 373.875
  Hydrophobic surface: 559.03  Hydrophilic surface: 122.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01048251
CHEMDIV-ZINC06860017