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PUBCHEM-ZINC06406830

 MMsINC code: MMs03710616
Type: Neutral
Formula: C20H25N3O3
SMILES:   O(C)c1cc(ccc1OC)CCNc1ncccc1C(=O)N1CCCC1
InChI:   InChI=1/C20H25N3O3/c1-25-17-8-7-15(14-18(17)26-2)9-11-22-19-16(6-5-10-21-19)20(24)23-12-3-4-13-23/h5-8,10,14H,3-4,9,11-13H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -2.75711  SlogP: 2.98937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814997  Sterimol/B1: 3.27578  Sterimol/B2: 4.64179  Sterimol/B3: 5.21427
  Sterimol/B4: 5.60228  Sterimol/L: 19.2568 
 
 Surface and Volume Properties
  Accessible surface: 663.011  Positive charged surface: 524.9  Negative charged surface: 138.112  Volume: 354.75
  Hydrophobic surface: 592.346  Hydrophilic surface: 70.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.