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ENAMINE-ZINC02648733

 MMsINC code: MMs01273898
Type: Neutral
Formula: C25H29N2O3+
SMILES:   O(Cc1ccccc1)c1ccc(OCC(=O)NCC([NH+](C)C)c2ccccc2)cc1
InChI:   InChI=1/C25H28N2O3/c1-27(2)24(21-11-7-4-8-12-21)17-26-25(28)19-30-23-15-13-22(14-16-23)29-18-20-9-5-3-6-10-20/h3-16,24H,17-19H2,1-2H3,(H,26,28)/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.518 g/mol  logS: -5.06751  SlogP: 3.0083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034414  Sterimol/B1: 2.37349  Sterimol/B2: 2.57605  Sterimol/B3: 4.95227
  Sterimol/B4: 6.58253  Sterimol/L: 23.8757 
 
 Surface and Volume Properties
  Accessible surface: 752.712  Positive charged surface: 506.101  Negative charged surface: 246.611  Volume: 421.375
  Hydrophobic surface: 674.022  Hydrophilic surface: 78.69
 
 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


MMs01273899
ENAMINE-ZINC02648733