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ASINEX-ZINC01377643

 MMsINC code: MMs00251457
Type: Neutral
Formula: C24H30N2O2
SMILES:   O(C)c1cc(ccc1)C(=O)NC1CC2N(C(C1)CCC2)Cc1ccc(cc1)C
InChI:   InChI=1/C24H30N2O2/c1-17-9-11-18(12-10-17)16-26-21-6-4-7-22(26)15-20(14-21)25-24(27)19-5-3-8-23(13-19)28-2/h3,5,8-13,20-22H,4,6-7,14-16H2,1-2H3,(H,25,27)/t20-,21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -5.02763  SlogP: 4.58552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055551  Sterimol/B1: 2.38037  Sterimol/B2: 3.62974  Sterimol/B3: 4.4447
  Sterimol/B4: 8.53383  Sterimol/L: 20.7432 
 
 Surface and Volume Properties
  Accessible surface: 676.475  Positive charged surface: 464.859  Negative charged surface: 211.616  Volume: 390.125
  Hydrophobic surface: 628.702  Hydrophilic surface: 47.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00251458
ASINEX-ZINC01377643