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ENAMINE-ZINC05704756

 MMsINC code: MMs01636809
Type: Neutral
Formula: C24H28N3O3+
SMILES:   o1cccc1C([NH+]1CCCC1)CNC(=O)CNC(=O)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C24H27N3O3/c28-23(15-19-9-5-8-18-7-1-2-10-20(18)19)26-17-24(29)25-16-21(22-11-6-14-30-22)27-12-3-4-13-27/h1-2,5-11,14,21H,3-4,12-13,15-17H2,(H,25,29)(H,26,28)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -5.58828  SlogP: 1.72317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599996  Sterimol/B1: 2.38632  Sterimol/B2: 3.27557  Sterimol/B3: 5.20803
  Sterimol/B4: 7.09991  Sterimol/L: 21.0099 
 
 Surface and Volume Properties
  Accessible surface: 718.166  Positive charged surface: 472.903  Negative charged surface: 235.896  Volume: 409.25
  Hydrophobic surface: 622.425  Hydrophilic surface: 95.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01636810
ENAMINE-ZINC05704756