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IFLAB-ZINC04850767

 MMsINC code: MMs02064714
Type: Neutral
Formula: C22H29N3O
SMILES:   O=C(NCC(N1CCN(CC1)C)c1ccc(cc1)C)c1ccccc1C
InChI:   InChI=1/C22H29N3O/c1-17-8-10-19(11-9-17)21(25-14-12-24(3)13-15-25)16-23-22(26)20-7-5-4-6-18(20)2/h4-11,21H,12-16H2,1-3H3,(H,23,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.494 g/mol  logS: -4.19137  SlogP: 3.11744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083766  Sterimol/B1: 2.08  Sterimol/B2: 3.04086  Sterimol/B3: 4.58651
  Sterimol/B4: 10.2811  Sterimol/L: 17.4037 
 
 Surface and Volume Properties
  Accessible surface: 650.079  Positive charged surface: 473.042  Negative charged surface: 177.038  Volume: 371.75
  Hydrophobic surface: 620.388  Hydrophilic surface: 29.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02064715
IFLAB-ZINC04850767