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ENAMINE-ZINC03440639

 MMsINC code: MMs01443857
Type: Neutral
Formula: C21H27N3O2
SMILES:   O(C)c1ccccc1NC(=O)CNC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C21H27N3O2/c1-26-20-10-6-5-9-19(20)23-21(25)15-22-18-11-13-24(14-12-18)16-17-7-3-2-4-8-17/h2-10,18,22H,11-16H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -3.62246  SlogP: 3.1543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677558  Sterimol/B1: 2.78514  Sterimol/B2: 2.92826  Sterimol/B3: 5.78408
  Sterimol/B4: 6.0296  Sterimol/L: 19.2021 
 
 Surface and Volume Properties
  Accessible surface: 669.866  Positive charged surface: 486.953  Negative charged surface: 182.913  Volume: 361.125
  Hydrophobic surface: 603.045  Hydrophilic surface: 66.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01443858
ENAMINE-ZINC03440639