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PUBCHEM-ZINC03725578

 MMsINC code: MMs03057896
Type: Neutral
Formula: C21H28N2O
SMILES:   O(CC)c1ccc(cc1)C(N1CCNCC1)c1cc(cc(c1)C)C
InChI:   InChI=1/C21H28N2O/c1-4-24-20-7-5-18(6-8-20)21(23-11-9-22-10-12-23)19-14-16(2)13-17(3)15-19/h5-8,13-15,21-22H,4,9-12H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -4.26544  SlogP: 3.79224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219659  Sterimol/B1: 4.37982  Sterimol/B2: 4.88654  Sterimol/B3: 5.0109
  Sterimol/B4: 7.64467  Sterimol/L: 14.811 
 
 Surface and Volume Properties
  Accessible surface: 622.267  Positive charged surface: 461.302  Negative charged surface: 160.965  Volume: 348.875
  Hydrophobic surface: 558.986  Hydrophilic surface: 63.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03057897
PUBCHEM-ZINC03725578