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IBS-ZINC02283671

 MMsINC code: MMs01823435
Type: Ionized
Formula: C21H29N2O4+
SMILES:   O(C)c1cc2c(n(C)c(C)c2C(=O)C[NH+]2CCC(CC2)C(OCC)=O)cc1
InChI:   InChI=1/C21H28N2O4/c1-5-27-21(25)15-8-10-23(11-9-15)13-19(24)20-14(2)22(3)18-7-6-16(26-4)12-17(18)20/h6-7,12,15H,5,8-11,13H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.473 g/mol  logS: -3.15521  SlogP: 1.89522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473946  Sterimol/B1: 2.08474  Sterimol/B2: 5.57113  Sterimol/B3: 5.7355
  Sterimol/B4: 6.86307  Sterimol/L: 18.9662 
 
 Surface and Volume Properties
  Accessible surface: 685.206  Positive charged surface: 517.526  Negative charged surface: 162.395  Volume: 374.375
  Hydrophobic surface: 574.266  Hydrophilic surface: 110.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01823434
IBS-ZINC02283671