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ENAMINE-ZINC03353320

 MMsINC code: MMs01391012
Type: Neutral
Formula: C25H28N3O3+
SMILES:   O(C)c1cc2c(cc1)C1(NC(=O)N(C[NH+]3CCC(=CC3)c3ccccc3)C1=O)CCC2
InChI:   InChI=1/C25H27N3O3/c1-31-21-9-10-22-20(16-21)8-5-13-25(22)23(29)28(24(30)26-25)17-27-14-11-19(12-15-27)18-6-3-2-4-7-18/h2-4,6-7,9-11,16H,5,8,12-15,17H2,1H3,(H,26,30)/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -4.6467  SlogP: 2.41977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15449  Sterimol/B1: 2.52918  Sterimol/B2: 3.74236  Sterimol/B3: 5.46335
  Sterimol/B4: 10.6136  Sterimol/L: 16.2104 
 
 Surface and Volume Properties
  Accessible surface: 690.65  Positive charged surface: 481.318  Negative charged surface: 209.333  Volume: 411.625
  Hydrophobic surface: 576.053  Hydrophilic surface: 114.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01391013
ENAMINE-ZINC03353320