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ENAMINE-ZINC03415655

 MMsINC code: MMs01428580
Type: Neutral
Formula: C25H28N3O3+
SMILES:   O(c1cc(NC(=O)C[NH+](CC(=O)Nc2c(cccc2C)C)C)ccc1)c1ccccc1
InChI:   InChI=1/C25H27N3O3/c1-18-9-7-10-19(2)25(18)27-24(30)17-28(3)16-23(29)26-20-11-8-14-22(15-20)31-21-12-5-4-6-13-21/h4-15H,16-17H2,1-3H3,(H,26,29)(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -5.56055  SlogP: 3.18764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634966  Sterimol/B1: 2.41641  Sterimol/B2: 4.80088  Sterimol/B3: 6.70372
  Sterimol/B4: 7.19945  Sterimol/L: 19.5248 
 
 Surface and Volume Properties
  Accessible surface: 769.095  Positive charged surface: 491.507  Negative charged surface: 277.588  Volume: 427
  Hydrophobic surface: 680.071  Hydrophilic surface: 89.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01428581
ENAMINE-ZINC03415655