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IBS-ZINC05069864

 MMsINC code: MMs01921072
Type: Neutral
Formula: C25H36N2O2
SMILES:   O(C(C)C)c1ccc(cc1)C(Cc1ccccc1)CCNC(=O)CN(CC)CC
InChI:   InChI=1/C25H36N2O2/c1-5-27(6-2)19-25(28)26-17-16-23(18-21-10-8-7-9-11-21)22-12-14-24(15-13-22)29-20(3)4/h7-15,20,23H,5-6,16-19H2,1-4H3,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.575 g/mol  logS: -5.06874  SlogP: 4.64817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414123  Sterimol/B1: 2.33826  Sterimol/B2: 3.51699  Sterimol/B3: 5.58305
  Sterimol/B4: 9.15568  Sterimol/L: 19.8915 
 
 Surface and Volume Properties
  Accessible surface: 759.942  Positive charged surface: 531.717  Negative charged surface: 228.225  Volume: 430.375
  Hydrophobic surface: 623.335  Hydrophilic surface: 136.607
 
 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: 0
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Ions/Tautomers related molecules


MMs01921073
IBS-ZINC05069864