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IBS-ZINC05452025

 MMsINC code: MMs01948774
Type: Ionized
Formula: C21H25N2O2+
SMILES:   O1c2c(cccc2)C(c2c1cccc2)C(=O)NCC1[NH+](CCC1)CC
InChI:   InChI=1/C21H24N2O2/c1-2-23-13-7-8-15(23)14-22-21(24)20-16-9-3-5-11-18(16)25-19-12-6-4-10-17(19)20/h3-6,9-12,15,20H,2,7-8,13-14H2,1H3,(H,22,24)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.443 g/mol  logS: -4.53698  SlogP: 2.1076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996589  Sterimol/B1: 3.10202  Sterimol/B2: 4.69974  Sterimol/B3: 4.71532
  Sterimol/B4: 7.50601  Sterimol/L: 16.2421 
 
 Surface and Volume Properties
  Accessible surface: 602.385  Positive charged surface: 412.502  Negative charged surface: 189.883  Volume: 345.625
  Hydrophobic surface: 532.497  Hydrophilic surface: 69.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01948773
IBS-ZINC05452025