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ENAMINE-ZINC04263378

 MMsINC code: MMs01537535
Type: Neutral
Formula: C20H27N3O2
SMILES:   O(C)c1ccc(cc1)C(=O)N1CCN(CC1)CCn1c(ccc1C)C
InChI:   InChI=1/C20H27N3O2/c1-16-4-5-17(2)23(16)15-12-21-10-13-22(14-11-21)20(24)18-6-8-19(25-3)9-7-18/h4-9H,10-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -2.28048  SlogP: 2.83794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544876  Sterimol/B1: 2.07831  Sterimol/B2: 3.42107  Sterimol/B3: 4.19145
  Sterimol/B4: 7.46778  Sterimol/L: 18.6438 
 
 Surface and Volume Properties
  Accessible surface: 629.183  Positive charged surface: 448.906  Negative charged surface: 180.277  Volume: 352
  Hydrophobic surface: 575.249  Hydrophilic surface: 53.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01537536
ENAMINE-ZINC04263378