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PUBCHEM-ZINC03614825

 MMsINC code: MMs03022784
Type: Neutral
Formula: C21H25N
SMILES:   N(CCC=1c2c(CC=1CCc1ccccc1)cccc2)(C)C
InChI:   InChI=1/C21H25N/c1-22(2)15-14-21-19(13-12-17-8-4-3-5-9-17)16-18-10-6-7-11-20(18)21/h3-11H,12-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.438 g/mol  logS: -4.49876  SlogP: 4.58074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771323  Sterimol/B1: 2.22462  Sterimol/B2: 2.52007  Sterimol/B3: 4.53459
  Sterimol/B4: 10.1626  Sterimol/L: 15.7623 
 
 Surface and Volume Properties
  Accessible surface: 583.118  Positive charged surface: 407.154  Negative charged surface: 175.964  Volume: 325
  Hydrophobic surface: 579.091  Hydrophilic surface: 4.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03022785
PUBCHEM-ZINC03614825