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MDPI-ZINC03845417

 MMsINC code: MMs02178741
Type: Ionized
Formula: C24H32NO4+
SMILES:   O(C(=O)C(Cc1ccccc1)C[NH2+]CC(Cc1ccccc1)C(OCC)=O)CC
InChI:   InChI=1/C24H31NO4/c1-3-28-23(26)21(15-19-11-7-5-8-12-19)17-25-18-22(24(27)29-4-2)16-20-13-9-6-10-14-20/h5-14,21-22,25H,3-4,15-18H2,1-2H3/p+1/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.523 g/mol  logS: -3.97555  SlogP: 2.39374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101049  Sterimol/B1: 2.18848  Sterimol/B2: 2.42724  Sterimol/B3: 6.04807
  Sterimol/B4: 9.4172  Sterimol/L: 18.57 
 
 Surface and Volume Properties
  Accessible surface: 726.957  Positive charged surface: 492.248  Negative charged surface: 234.709  Volume: 418.5
  Hydrophobic surface: 637.378  Hydrophilic surface: 89.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02178740
MDPI-ZINC03845417