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ASINEX-ZINC04930614

 MMsINC code: MMs00405000
Type: Neutral
Formula: C21H25N3O2
SMILES:   O=C(C)c1ccc(NC(=O)CN2CCN(CC2)c2cc(ccc2)C)cc1
InChI:   InChI=1/C21H25N3O2/c1-16-4-3-5-20(14-16)24-12-10-23(11-13-24)15-21(26)22-19-8-6-18(7-9-19)17(2)25/h3-9,14H,10-13,15H2,1-2H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.14164  SlogP: 2.95832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306813  Sterimol/B1: 2.32172  Sterimol/B2: 2.6279  Sterimol/B3: 4.46769
  Sterimol/B4: 8.03941  Sterimol/L: 19.4292 
 
 Surface and Volume Properties
  Accessible surface: 634.986  Positive charged surface: 419.499  Negative charged surface: 215.487  Volume: 353.75
  Hydrophobic surface: 543.842  Hydrophilic surface: 91.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00405001
ASINEX-ZINC04930614