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PUBCHEM-ZINC00599925

 MMsINC code: MMs02711441
Type: Neutral
Formula: C23H25N3O2
SMILES:   Oc1ccc(cc1CCCN(C)C)C(=O)Nc1ccc(cc1)-c1ccncc1
InChI:   InChI=1/C23H25N3O2/c1-26(2)15-3-4-19-16-20(7-10-22(19)27)23(28)25-21-8-5-17(6-9-21)18-11-13-24-14-12-18/h5-14,16,27H,3-4,15H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.29585  SlogP: 4.20067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165077  Sterimol/B1: 3.30617  Sterimol/B2: 3.37502  Sterimol/B3: 3.38511
  Sterimol/B4: 7.70308  Sterimol/L: 21.891 
 
 Surface and Volume Properties
  Accessible surface: 689.185  Positive charged surface: 478.019  Negative charged surface: 200.902  Volume: 378.875
  Hydrophobic surface: 595.776  Hydrophilic surface: 93.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02711442
PUBCHEM-ZINC00599925