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ASINEX-ZINC01350355

 MMsINC code: MMs00242734
Type: Neutral
Formula: C22H26N4O
SMILES:   O=C(NCc1ccccc1)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C22H26N4O/c1-15-11-19-20(12-16(15)2)25-21(24-19)18-9-6-10-26(14-18)22(27)23-13-17-7-4-3-5-8-17/h3-5,7-8,11-12,18H,6,9-10,13-14H2,1-2H3,(H,23,27)(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -4.72191  SlogP: 4.53534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425767  Sterimol/B1: 2.23502  Sterimol/B2: 3.34414  Sterimol/B3: 4.22554
  Sterimol/B4: 5.71218  Sterimol/L: 21.3744 
 
 Surface and Volume Properties
  Accessible surface: 671.236  Positive charged surface: 441.682  Negative charged surface: 229.553  Volume: 366
  Hydrophobic surface: 590.824  Hydrophilic surface: 80.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.