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PUBCHEM-ZINC00596677

 MMsINC code: MMs02711199
Type: Neutral
Formula: C22H23N3O2
SMILES:   O(C(=O)c1c2n(Cc3c(N4C2CN(CC4)C)cccc3)c2c1cccc2)C
InChI:   InChI=1/C22H23N3O2/c1-23-11-12-24-17-9-5-3-7-15(17)13-25-18-10-6-4-8-16(18)20(22(26)27-2)21(25)19(24)14-23/h3-10,19H,11-14H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -3.96788  SlogP: 3.6446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476094  Sterimol/B1: 2.36389  Sterimol/B2: 3.1843  Sterimol/B3: 3.42801
  Sterimol/B4: 11.4853  Sterimol/L: 14.1342 
 
 Surface and Volume Properties
  Accessible surface: 575.402  Positive charged surface: 391.301  Negative charged surface: 178.923  Volume: 352.375
  Hydrophobic surface: 529.495  Hydrophilic surface: 45.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02711200
PUBCHEM-ZINC00596677