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PUBCHEM-ZINC03610453

 MMsINC code: MMs03021757
Type: Neutral
Formula: C23H27N3O2
SMILES:   O(C)c1cc(ccc1)C(=O)NC1CCN(CC1)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H27N3O2/c1-28-20-6-4-5-17(15-20)23(27)25-19-10-13-26(14-11-19)12-9-18-16-24-22-8-3-2-7-21(18)22/h2-8,15-16,19,24H,9-14H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.15093  SlogP: 3.61337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238037  Sterimol/B1: 2.80666  Sterimol/B2: 3.5548  Sterimol/B3: 4.03415
  Sterimol/B4: 5.84563  Sterimol/L: 22.2737 
 
 Surface and Volume Properties
  Accessible surface: 694.211  Positive charged surface: 477.122  Negative charged surface: 211.682  Volume: 383.5
  Hydrophobic surface: 600.501  Hydrophilic surface: 93.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03021758
PUBCHEM-ZINC03610453