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ENAMINE-ZINC03448324

 MMsINC code: MMs01448785
Type: Neutral
Formula: C24H27N2O3+
SMILES:   O(C)c1cc(ccc1OC)C[NH2+]C(C(=O)Nc1ccccc1-c1ccccc1)C
InChI:   InChI=1/C24H26N2O3/c1-17(25-16-18-13-14-22(28-2)23(15-18)29-3)24(27)26-21-12-8-7-11-20(21)19-9-5-4-6-10-19/h4-15,17,25H,16H2,1-3H3,(H,26,27)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.491 g/mol  logS: -5.95177  SlogP: 3.7278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614238  Sterimol/B1: 2.98401  Sterimol/B2: 2.98771  Sterimol/B3: 5.12561
  Sterimol/B4: 8.21995  Sterimol/L: 19.0751 
 
 Surface and Volume Properties
  Accessible surface: 730.371  Positive charged surface: 510.185  Negative charged surface: 219.047  Volume: 401.125
  Hydrophobic surface: 652.548  Hydrophilic surface: 77.823
 
 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


MMs01448786
ENAMINE-ZINC03448324