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PUBCHEM-ZINC03701523

 MMsINC code: MMs03048896
Type: Neutral
Formula: C22H29N
SMILES:   N1c2c(CC1c1ccc(cc1)C(C)(C)C)cc(cc2)C(C)(C)C
InChI:   InChI=1/C22H29N/c1-21(2,3)17-9-7-15(8-10-17)20-14-16-13-18(22(4,5)6)11-12-19(16)23-20/h7-13,20,23H,14H2,1-6H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.481 g/mol  logS: -7.17227  SlogP: 6.08637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809752  Sterimol/B1: 3.8493  Sterimol/B2: 4.24197  Sterimol/B3: 4.25368
  Sterimol/B4: 4.55116  Sterimol/L: 17.3446 
 
 Surface and Volume Properties
  Accessible surface: 600.501  Positive charged surface: 404.985  Negative charged surface: 195.517  Volume: 344.5
  Hydrophobic surface: 474.811  Hydrophilic surface: 125.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules: no related molecules available.