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PUBCHEM-ZINC06223572

 MMsINC code: MMs03618634
Type: Neutral
Formula: C22H25N3O
SMILES:   O(CC)c1cc(ccc1)C(N1CCNCC1)c1cc2c(nc1)cccc2
InChI:   InChI=1/C22H25N3O/c1-2-26-20-8-5-7-18(15-20)22(25-12-10-23-11-13-25)19-14-17-6-3-4-9-21(17)24-16-19/h3-9,14-16,22-23H,2,10-13H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.462 g/mol  logS: -3.90614  SlogP: 3.7236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133352  Sterimol/B1: 2.78769  Sterimol/B2: 4.50829  Sterimol/B3: 5.36469
  Sterimol/B4: 9.11759  Sterimol/L: 15.5132 
 
 Surface and Volume Properties
  Accessible surface: 628.427  Positive charged surface: 445.378  Negative charged surface: 177.916  Volume: 356.125
  Hydrophobic surface: 543.964  Hydrophilic surface: 84.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03618635
PUBCHEM-ZINC06223572