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ENAMINE-ZINC03300108

 MMsINC code: MMs01358095
Type: Tautomer
Formula: C21H30N2
SMILES:   [nH]1c2c(CCNC23CCC(CC3)C(CC)(C)C)c2c1cccc2
InChI:   InChI=1/C21H30N2/c1-4-20(2,3)15-9-12-21(13-10-15)19-17(11-14-22-21)16-7-5-6-8-18(16)23-19/h5-8,15,22-23H,4,9-14H2,1-3H3/t15-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.485 g/mol  logS: -5.79931  SlogP: 5.44677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743644  Sterimol/B1: 2.46202  Sterimol/B2: 4.57404  Sterimol/B3: 4.7626
  Sterimol/B4: 5.07662  Sterimol/L: 16.9506 
 
 Surface and Volume Properties
  Accessible surface: 552.884  Positive charged surface: 383.646  Negative charged surface: 163.853  Volume: 334.375
  Hydrophobic surface: 478.739  Hydrophilic surface: 74.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01358094
ENAMINE-ZINC03300108