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ENAMINE-ZINC03373784

 MMsINC code: MMs01403226
Type: Neutral
Formula: C21H26N3O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)c1cc(N(C)C)ccc1
InChI:   InChI=1/C21H25N3O3/c1-22(2)18-5-3-4-17(13-18)21(25)24-10-8-23(9-11-24)14-16-6-7-19-20(12-16)27-15-26-19/h3-7,12-13H,8-11,14-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -3.09777  SlogP: 1.2886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108045  Sterimol/B1: 2.43327  Sterimol/B2: 3.32977  Sterimol/B3: 5.94129
  Sterimol/B4: 7.69366  Sterimol/L: 16.3534 
 
 Surface and Volume Properties
  Accessible surface: 652.714  Positive charged surface: 499.365  Negative charged surface: 153.349  Volume: 366.125
  Hydrophobic surface: 546.193  Hydrophilic surface: 106.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01403227
ENAMINE-ZINC03373784