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PUBCHEM-ZINC06570241

 MMsINC code: MMs03802756
Type: Neutral
Formula: C22H21N3O
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C(NCC3)c1cc2c(cc1)cncc2
InChI:   InChI=1/C22H21N3O/c1-2-26-17-5-6-20-19(12-17)18-8-10-24-21(22(18)25-20)15-3-4-16-13-23-9-7-14(16)11-15/h3-7,9,11-13,21,24-25H,2,8,10H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.43 g/mol  logS: -4.5173  SlogP: 4.44537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696338  Sterimol/B1: 3.48593  Sterimol/B2: 3.85783  Sterimol/B3: 4.24691
  Sterimol/B4: 7.36674  Sterimol/L: 18.016 
 
 Surface and Volume Properties
  Accessible surface: 613.866  Positive charged surface: 424.414  Negative charged surface: 173.154  Volume: 343.625
  Hydrophobic surface: 536.265  Hydrophilic surface: 77.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03802757
PUBCHEM-ZINC06570241