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ASINEX-ZINC04102895

 MMsINC code: MMs00303567
Type: Neutral
Formula: C21H24N4O
SMILES:   O=C(NCc1ccccc1)N1CC(CCC1)c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C21H24N4O/c1-15-9-10-18-19(12-15)24-20(23-18)17-8-5-11-25(14-17)21(26)22-13-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,22,26)(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -4.24799  SlogP: 4.22692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438504  Sterimol/B1: 2.50993  Sterimol/B2: 3.376  Sterimol/B3: 3.98718
  Sterimol/B4: 5.74474  Sterimol/L: 21.0364 
 
 Surface and Volume Properties
  Accessible surface: 657.906  Positive charged surface: 424.186  Negative charged surface: 233.72  Volume: 351.875
  Hydrophobic surface: 576.999  Hydrophilic surface: 80.907
 
 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.