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PUBCHEM-ZINC05799143

 MMsINC code: MMs03390869
Type: Neutral
Formula: C21H27N3O
SMILES:   O=C1CC(CC(NCCc2[nH]cnc2)=C1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H27N3O/c1-21(2,3)17-6-4-15(5-7-17)16-10-19(12-20(25)11-16)23-9-8-18-13-22-14-24-18/h4-7,12-14,16,23H,8-11H2,1-3H3,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.467 g/mol  logS: -4.4829  SlogP: 3.86987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.049627  Sterimol/B1: 3.32415  Sterimol/B2: 4.13676  Sterimol/B3: 4.63606
  Sterimol/B4: 5.11615  Sterimol/L: 20.4542 
 
 Surface and Volume Properties
  Accessible surface: 639.566  Positive charged surface: 452.605  Negative charged surface: 186.961  Volume: 352.875
  Hydrophobic surface: 472.564  Hydrophilic surface: 167.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03390870
PUBCHEM-ZINC05799143