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IBS-ZINC05303164

 MMsINC code: MMs01937337
Type: Neutral
Formula: C24H42N2O2
SMILES:   O(C(C)C)c1ccc(cc1)C(C(C)C)CC(=O)NCCCN(CCC)CCC
InChI:   InChI=1/C24H42N2O2/c1-7-15-26(16-8-2)17-9-14-25-24(27)18-23(19(3)4)21-10-12-22(13-11-21)28-20(5)6/h10-13,19-20,23H,7-9,14-18H2,1-6H3,(H,25,27)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.612 g/mol  logS: -4.88248  SlogP: 5.2318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106762  Sterimol/B1: 2.05716  Sterimol/B2: 5.60152  Sterimol/B3: 8.2836
  Sterimol/B4: 8.52754  Sterimol/L: 18.616 
 
 Surface and Volume Properties
  Accessible surface: 790.388  Positive charged surface: 596.184  Negative charged surface: 194.205  Volume: 439.5
  Hydrophobic surface: 623.462  Hydrophilic surface: 166.926
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01937338
IBS-ZINC05303164