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IFLAB-ZINC04315068

 MMsINC code: MMs02039173
Type: Neutral
Formula: C22H26N4O
SMILES:   O=C(Nc1ccc(cc1C)C)CN1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H26N4O/c1-15-7-8-18(16(2)13-15)23-21(27)14-26-11-9-17(10-12-26)22-24-19-5-3-4-6-20(19)25-22/h3-8,13,17H,9-12,14H2,1-2H3,(H,23,27)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -4.62708  SlogP: 3.99784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277878  Sterimol/B1: 2.20374  Sterimol/B2: 3.00042  Sterimol/B3: 3.55596
  Sterimol/B4: 7.55623  Sterimol/L: 20.8741 
 
 Surface and Volume Properties
  Accessible surface: 673.161  Positive charged surface: 452.952  Negative charged surface: 220.209  Volume: 365.25
  Hydrophobic surface: 606.629  Hydrophilic surface: 66.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02039174
IFLAB-ZINC04315068