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CHEMBLOCK-ZINC04364683

 MMsINC code: MMs00549536
Type: Ionized
Formula: C26H34NO2+
SMILES:   O(C(CC[NH+]1CCCCC1)c1ccccc1)C(=O)C1(CCCC1)c1ccccc1
InChI:   InChI=1/C26H33NO2/c28-25(26(17-8-9-18-26)23-14-6-2-7-15-23)29-24(22-12-4-1-5-13-22)16-21-27-19-10-3-11-20-27/h1-2,4-7,12-15,24H,3,8-11,16-21H2/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.563 g/mol  logS: -5.75734  SlogP: 4.3373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26337  Sterimol/B1: 2.41373  Sterimol/B2: 4.10548  Sterimol/B3: 6.35934
  Sterimol/B4: 11.122  Sterimol/L: 14.5984 
 
 Surface and Volume Properties
  Accessible surface: 691.785  Positive charged surface: 497.532  Negative charged surface: 194.253  Volume: 421.75
  Hydrophobic surface: 654.714  Hydrophilic surface: 37.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs00549535
CHEMBLOCK-ZINC04364683