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PUBCHEM-ZINC02509869

 MMsINC code: MMs02890889
Type: Neutral
Formula: C18H23N
SMILES:   NC(C(c1ccccc1)c1ccccc1)CC(C)C
InChI:   InChI=1/C18H23N/c1-14(2)13-17(19)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18H,13,19H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.389 g/mol  logS: -4.31315  SlogP: 4.1919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254948  Sterimol/B1: 2.53813  Sterimol/B2: 3.28711  Sterimol/B3: 5.34376
  Sterimol/B4: 7.56776  Sterimol/L: 13.4532 
 
 Surface and Volume Properties
  Accessible surface: 513.823  Positive charged surface: 327.007  Negative charged surface: 186.816  Volume: 284.75
  Hydrophobic surface: 434.534  Hydrophilic surface: 79.289
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02890890
PUBCHEM-ZINC02509869