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AURORAFEINCHEMIE-ZINC00517853

 MMsINC code: MMs00447231
Type: Neutral
Formula: C21H28N2O
SMILES:   O=C1N2CCCc3c([nH]c4c3cccc4)C2(C)C(CC1C)CCC
InChI:   InChI=1/C21H28N2O/c1-4-8-15-13-14(2)20(24)23-12-7-10-17-16-9-5-6-11-18(16)22-19(17)21(15,23)3/h5-6,9,11,14-15,22H,4,7-8,10,12-13H2,1-3H3/t14-,15+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -4.44897  SlogP: 4.92547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216265  Sterimol/B1: 3.36403  Sterimol/B2: 4.02113  Sterimol/B3: 5.81052
  Sterimol/B4: 6.51333  Sterimol/L: 15.2741 
 
 Surface and Volume Properties
  Accessible surface: 545.7  Positive charged surface: 361.49  Negative charged surface: 179.107  Volume: 337.25
  Hydrophobic surface: 455.736  Hydrophilic surface: 89.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.