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PUBCHEM-ZINC05032440

 MMsINC code: MMs03191065
Type: Neutral
Formula: C24H28N2
SMILES:   n12c3C(N(CCC1)Cc1ccccc1C)CCCc3c1cc(ccc12)C
InChI:   InChI=1/C24H28N2/c1-17-11-12-22-21(15-17)20-9-5-10-23-24(20)26(22)14-6-13-25(23)16-19-8-4-3-7-18(19)2/h3-4,7-8,11-12,15,23H,5-6,9-10,13-14,16H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.502 g/mol  logS: -5.24692  SlogP: 6.16971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177907  Sterimol/B1: 3.72921  Sterimol/B2: 3.81831  Sterimol/B3: 5.97947
  Sterimol/B4: 6.57778  Sterimol/L: 16.7309 
 
 Surface and Volume Properties
  Accessible surface: 597.306  Positive charged surface: 398.806  Negative charged surface: 193.265  Volume: 365
  Hydrophobic surface: 592.073  Hydrophilic surface: 5.2330000000001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03191066
PUBCHEM-ZINC05032440