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ENAMINE-ZINC03459999

 MMsINC code: MMs01456659
Type: Neutral
Formula: C21H26N2O
SMILES:   O=C(NC1CCCc2c1cccc2)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C21H26N2O/c1-3-23(4-2)18-14-12-17(13-15-18)21(24)22-20-11-7-9-16-8-5-6-10-19(16)20/h5-6,8,10,12-15,20H,3-4,7,9,11H2,1-2H3,(H,22,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -4.7816  SlogP: 4.43567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967807  Sterimol/B1: 2.34078  Sterimol/B2: 4.43404  Sterimol/B3: 5.16643
  Sterimol/B4: 6.51817  Sterimol/L: 16.6959 
 
 Surface and Volume Properties
  Accessible surface: 610.052  Positive charged surface: 400.892  Negative charged surface: 209.16  Volume: 342
  Hydrophobic surface: 520.911  Hydrophilic surface: 89.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.