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PUBCHEM-ZINC06235496

 MMsINC code: MMs03628773
Type: Neutral
Formula: C21H21N3O
SMILES:   O=C(Nc1ccccc1-c1ccccc1)C(NCc1cccnc1)C
InChI:   InChI=1/C21H21N3O/c1-16(23-15-17-8-7-13-22-14-17)21(25)24-20-12-6-5-11-19(20)18-9-3-2-4-10-18/h2-14,16,23H,15H2,1H3,(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.419 g/mol  logS: -4.61726  SlogP: 4.1318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693589  Sterimol/B1: 2.06308  Sterimol/B2: 4.80791  Sterimol/B3: 5.9281
  Sterimol/B4: 6.97351  Sterimol/L: 17.4209 
 
 Surface and Volume Properties
  Accessible surface: 623.167  Positive charged surface: 385.211  Negative charged surface: 234.915  Volume: 338.625
  Hydrophobic surface: 548.974  Hydrophilic surface: 74.193
 
 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


MMs03628774
PUBCHEM-ZINC06235496