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CHEMDIV-ZINC02944435

 MMsINC code: MMs00896226
Type: Ionized
Formula: C24H33N2O4+
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NC(CC)C)=CC=3)C([NH2+]C)CCc2cc1OC
InChI:   InChI=1/C24H32N2O4/c1-7-14(2)26-19-11-9-16-17(13-20(19)27)18(25-3)10-8-15-12-21(28-4)23(29-5)24(30-6)22(15)16/h9,11-14,18,25H,7-8,10H2,1-6H3,(H,26,27)/p+1/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.538 g/mol  logS: -4.34328  SlogP: 2.38487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16424  Sterimol/B1: 2.03463  Sterimol/B2: 4.7242  Sterimol/B3: 7.21386
  Sterimol/B4: 7.8359  Sterimol/L: 17.7627 
 
 Surface and Volume Properties
  Accessible surface: 711.392  Positive charged surface: 583.762  Negative charged surface: 127.63  Volume: 424.75
  Hydrophobic surface: 564.442  Hydrophilic surface: 146.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00896225
CHEMDIV-ZINC02944435