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AURORAFEINCHEMIE-ZINC02019529

 MMsINC code: MMs00449289
Type: Tautomer
Formula: C23H25N
SMILES:   N(C(C)c1ccccc1)CCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.46 g/mol  logS: -5.12619  SlogP: 5.6549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110603  Sterimol/B1: 3.46739  Sterimol/B2: 4.23176  Sterimol/B3: 4.49619
  Sterimol/B4: 7.07924  Sterimol/L: 16.2771 
 
 Surface and Volume Properties
  Accessible surface: 630.033  Positive charged surface: 375.248  Negative charged surface: 254.785  Volume: 346.875
  Hydrophobic surface: 599.878  Hydrophilic surface: 30.155
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00449288
AURORAFEINCHEMIE-ZINC02019529