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CHEMDIV-ZINC05182659

 MMsINC code: MMs00994221
Type: Ionized
Formula: C24H29N2O4+
SMILES:   o1c2c(c(C(=O)Nc3ccc(cc3)C(C)C)c1C)c(C[NH+]1CCOCC1)c(O)cc2
InChI:   InChI=1/C24H28N2O4/c1-15(2)17-4-6-18(7-5-17)25-24(28)22-16(3)30-21-9-8-20(27)19(23(21)22)14-26-10-12-29-13-11-26/h4-9,15,27H,10-14H2,1-3H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -6.39454  SlogP: 3.50402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791466  Sterimol/B1: 2.19931  Sterimol/B2: 2.90147  Sterimol/B3: 4.99964
  Sterimol/B4: 10.21  Sterimol/L: 17.677 
 
 Surface and Volume Properties
  Accessible surface: 677.19  Positive charged surface: 478.205  Negative charged surface: 196.217  Volume: 407.875
  Hydrophobic surface: 552.127  Hydrophilic surface: 125.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00994220
CHEMDIV-ZINC05182659