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IBS-ZINC06624463

 MMsINC code: MMs01958553
Type: Ionized
Formula: C21H29N2O2+
SMILES:   O(C(C)C)c1ccc(OCC[NH+]2CCCCC2c2cccnc2)cc1
InChI:   InChI=1/C21H28N2O2/c1-17(2)25-20-10-8-19(9-11-20)24-15-14-23-13-4-3-7-21(23)18-6-5-12-22-16-18/h5-6,8-12,16-17,21H,3-4,7,13-15H2,1-2H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.475 g/mol  logS: -3.27747  SlogP: 3.1532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107809  Sterimol/B1: 4.15866  Sterimol/B2: 4.19771  Sterimol/B3: 4.22606
  Sterimol/B4: 7.68476  Sterimol/L: 15.9328 
 
 Surface and Volume Properties
  Accessible surface: 632.986  Positive charged surface: 478.505  Negative charged surface: 154.481  Volume: 364.625
  Hydrophobic surface: 563.969  Hydrophilic surface: 69.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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MMs01958552
IBS-ZINC06624463