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ASINEX-ZINC04386127

 MMsINC code: MMs00330818
Type: Neutral
Formula: C23H26N4O
SMILES:   O=C(NCCCn1ccnc1)c1ccc(cc1)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C23H26N4O/c28-23(25-11-3-13-26-15-12-24-18-26)21-8-6-19(7-9-21)16-27-14-10-20-4-1-2-5-22(20)17-27/h1-2,4-9,12,15,18H,3,10-11,13-14,16-17H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -3.84857  SlogP: 4.06067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414565  Sterimol/B1: 2.76419  Sterimol/B2: 2.8091  Sterimol/B3: 4.59774
  Sterimol/B4: 8.25886  Sterimol/L: 19.649 
 
 Surface and Volume Properties
  Accessible surface: 702.535  Positive charged surface: 487.899  Negative charged surface: 214.636  Volume: 382.625
  Hydrophobic surface: 613.649  Hydrophilic surface: 88.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00330819
ASINEX-ZINC04386127