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PUBCHEM-ZINC05799142

 MMsINC code: MMs03390867
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4548 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: 0.0501949  Sterimol/B1: 2.18303  Sterimol/B2: 3.46786  Sterimol/B3: 4.15911
  Sterimol/B4: 7.57518  Sterimol/L: 20.3331 
 
 Surface and Volume Properties
  Accessible surface: 638.415  Positive charged surface: 452.207  Negative charged surface: 186.209  Volume: 353
  Hydrophobic surface: 471.262  Hydrophilic surface: 167.153
 
 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


MMs03390868
PUBCHEM-ZINC05799142