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PUBCHEM-ZINC04382052

 MMsINC code: MMs03118153
Type: Neutral
Formula: C23H28N4O
SMILES:   O=C(N1CCN(CC1)CC)CC(c1ccccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C23H28N4O/c1-3-25-12-14-26(15-13-25)22(28)16-20(19-9-5-4-6-10-19)21-17-24-23-18(2)8-7-11-27(21)23/h4-11,17,20H,3,12-16H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -2.78552  SlogP: 3.4568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100549  Sterimol/B1: 3.04231  Sterimol/B2: 4.27189  Sterimol/B3: 4.83629
  Sterimol/B4: 8.52495  Sterimol/L: 18.151 
 
 Surface and Volume Properties
  Accessible surface: 668.093  Positive charged surface: 475.132  Negative charged surface: 192.961  Volume: 386.875
  Hydrophobic surface: 612.813  Hydrophilic surface: 55.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03118154
PUBCHEM-ZINC04382052