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PUBCHEM-ZINC03690123

 MMsINC code: MMs03043421
Type: Neutral
Formula: C21H26N2O
SMILES:   O(C)c1cc(c2[nH]c(-c3cc(ccc3)C)c(c2c1)CCCCN)C
InChI:   InChI=1/C21H26N2O/c1-14-7-6-8-16(11-14)21-18(9-4-5-10-22)19-13-17(24-3)12-15(2)20(19)23-21/h6-8,11-13,23H,4-5,9-10,22H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -4.88466  SlogP: 4.74171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954666  Sterimol/B1: 2.44941  Sterimol/B2: 2.52931  Sterimol/B3: 5.41326
  Sterimol/B4: 10.8017  Sterimol/L: 15.3324 
 
 Surface and Volume Properties
  Accessible surface: 628.509  Positive charged surface: 449.012  Negative charged surface: 174.378  Volume: 346.5
  Hydrophobic surface: 535.993  Hydrophilic surface: 92.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03043422
PUBCHEM-ZINC03690123