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IBS-ZINC05346027

 MMsINC code: MMs01941676
Type: Ionized
Formula: C23H28N3O3+
SMILES:   O(C)c1cc2cc([nH]c2cc1OC)C(=O)NC1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C23H27N3O3/c1-28-21-13-17-12-20(25-19(17)14-22(21)29-2)23(27)24-18-8-10-26(11-9-18)15-16-6-4-3-5-7-16/h3-7,12-14,18,25H,8-11,15H2,1-2H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -4.26837  SlogP: 2.4288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558832  Sterimol/B1: 2.06987  Sterimol/B2: 4.16948  Sterimol/B3: 5.01269
  Sterimol/B4: 7.30037  Sterimol/L: 21.0566 
 
 Surface and Volume Properties
  Accessible surface: 724.495  Positive charged surface: 526.753  Negative charged surface: 191.769  Volume: 395.375
  Hydrophobic surface: 624.628  Hydrophilic surface: 99.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01941675
IBS-ZINC05346027