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PUBCHEM-ZINC02000486

 MMsINC code: MMs02842795
Type: Neutral
Formula: C21H27N
SMILES:   N(C(CC(\C=C\C)(c1ccccc1)c1ccccc1)C)(C)C
InChI:   InChI=1/C21H27N/c1-5-16-21(17-18(2)22(3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h5-16,18H,17H2,1-4H3/b16-5+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=242.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.454 g/mol  logS: -4.81733  SlogP: 4.889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.437058  Sterimol/B1: 2.10449  Sterimol/B2: 2.56402  Sterimol/B3: 6.09933
  Sterimol/B4: 8.34533  Sterimol/L: 12.9948 
 
 Surface and Volume Properties
  Accessible surface: 515.919  Positive charged surface: 362.316  Negative charged surface: 153.602  Volume: 321.5
  Hydrophobic surface: 502.811  Hydrophilic surface: 13.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02842796
PUBCHEM-ZINC02000486