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ENAMINE-ZINC03405123

 MMsINC code: MMs01422224
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C(NC1CCCc2c1cccc2)CN(CC(=O)Nc1ccc(cc1)C)C
InChI:   InChI=1/C22H27N3O2/c1-16-10-12-18(13-11-16)23-21(26)14-25(2)15-22(27)24-20-9-5-7-17-6-3-4-8-19(17)20/h3-4,6,8,10-13,20H,5,7,9,14-15H2,1-2H3,(H,23,26)(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -4.80011  SlogP: 3.15459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495823  Sterimol/B1: 2.48607  Sterimol/B2: 4.93326  Sterimol/B3: 5.03008
  Sterimol/B4: 5.47117  Sterimol/L: 20.3833 
 
 Surface and Volume Properties
  Accessible surface: 668.894  Positive charged surface: 460.927  Negative charged surface: 207.966  Volume: 372
  Hydrophobic surface: 595.437  Hydrophilic surface: 73.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.