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ENAMINE-ZINC02654008

 MMsINC code: MMs01277460
Type: Neutral
Formula: C22H29N3O2
SMILES:   O=C(NC(C(C)C)C(=O)NCC(N(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H29N3O2/c1-16(2)20(24-21(26)18-13-9-6-10-14-18)22(27)23-15-19(25(3)4)17-11-7-5-8-12-17/h5-14,16,19-20H,15H2,1-4H3,(H,23,27)(H,24,26)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -4.10012  SlogP: 2.9556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118903  Sterimol/B1: 2.47757  Sterimol/B2: 4.25866  Sterimol/B3: 4.39087
  Sterimol/B4: 9.12679  Sterimol/L: 17.0627 
 
 Surface and Volume Properties
  Accessible surface: 658.197  Positive charged surface: 439.469  Negative charged surface: 218.728  Volume: 380.875
  Hydrophobic surface: 577.516  Hydrophilic surface: 80.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01277461
ENAMINE-ZINC02654008