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CHEMDIV-ZINC04680723

 MMsINC code: MMs00941813
Type: Neutral
Formula: C28H39N3
SMILES:   N1(CCN(CC1)C1CCN(CC1)Cc1ccccc1)C1CCC(CC1)c1ccccc1
InChI:   InChI=1/C28H39N3/c1-3-7-24(8-4-1)23-29-17-15-28(16-18-29)31-21-19-30(20-22-31)27-13-11-26(12-14-27)25-9-5-2-6-10-25/h1-10,26-28H,11-23H2/t26-,27-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.641 g/mol  logS: -4.72663  SlogP: 5.2614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490348  Sterimol/B1: 2.40737  Sterimol/B2: 3.60681  Sterimol/B3: 4.63263
  Sterimol/B4: 6.69101  Sterimol/L: 23.1787 
 
 Surface and Volume Properties
  Accessible surface: 751.283  Positive charged surface: 555.692  Negative charged surface: 195.591  Volume: 450.375
  Hydrophobic surface: 743.226  Hydrophilic surface: 8.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00941814
CHEMDIV-ZINC04680723