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PUBCHEM-ZINC06036496

 MMsINC code: MMs03506343
Type: Neutral
Formula: C21H25N3O2
SMILES:   OC(CNC(CCc1ccccc1)C)c1cc(c2[nH]ccc2c1)C(=O)N
InChI:   InChI=1/C21H25N3O2/c1-14(7-8-15-5-3-2-4-6-15)24-13-19(25)17-11-16-9-10-23-20(16)18(12-17)21(22)26/h2-6,9-12,14,19,23-25H,7-8,13H2,1H3,(H2,22,26)/t14-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -3.82321  SlogP: 3.00657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522188  Sterimol/B1: 2.05961  Sterimol/B2: 2.52757  Sterimol/B3: 5.11374
  Sterimol/B4: 8.467  Sterimol/L: 18.9382 
 
 Surface and Volume Properties
  Accessible surface: 651.619  Positive charged surface: 397.234  Negative charged surface: 248.917  Volume: 356.25
  Hydrophobic surface: 445.468  Hydrophilic surface: 206.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03506344
PUBCHEM-ZINC06036496