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PUBCHEM-ZINC05625540

 MMsINC code: MMs03328132
Type: Neutral
Formula: C23H28N4O
SMILES:   O=C(Nc1ccccc1CC)CN1CCC(CC1)c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C23H28N4O/c1-3-17-6-4-5-7-19(17)24-22(28)15-27-12-10-18(11-13-27)23-25-20-9-8-16(2)14-21(20)26-23/h4-9,14,18H,3,10-13,15H2,1-2H3,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -5.1423  SlogP: 4.25179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025125  Sterimol/B1: 3.11296  Sterimol/B2: 3.26801  Sterimol/B3: 3.55072
  Sterimol/B4: 6.96841  Sterimol/L: 20.7138 
 
 Surface and Volume Properties
  Accessible surface: 689.541  Positive charged surface: 469.253  Negative charged surface: 220.288  Volume: 383.5
  Hydrophobic surface: 605.769  Hydrophilic surface: 83.772
 
 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


MMs03328133
PUBCHEM-ZINC05625540