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IFLAB-ZINC04272899

 MMsINC code: MMs02033430
Type: Ionized
Formula: C24H26N3O4+
SMILES:   o1cccc1C([NH+]1CCN(CC1)c1ccccc1)CNC(=O)c1cc2OCOc2cc1
InChI:   InChI=1/C24H25N3O4/c28-24(18-8-9-22-23(15-18)31-17-30-22)25-16-20(21-7-4-14-29-21)27-12-10-26(11-13-27)19-5-2-1-3-6-19/h1-9,14-15,20H,10-13,16-17H2,(H,25,28)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.489 g/mol  logS: -4.74967  SlogP: 1.98  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114876  Sterimol/B1: 3.71257  Sterimol/B2: 3.85229  Sterimol/B3: 4.84549
  Sterimol/B4: 9.12205  Sterimol/L: 18.2369 
 
 Surface and Volume Properties
  Accessible surface: 683.097  Positive charged surface: 466.873  Negative charged surface: 216.224  Volume: 405
  Hydrophobic surface: 590.83  Hydrophilic surface: 92.267
 
 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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Parent related molecule:


MMs02033429
IFLAB-ZINC04272899