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PUBCHEM-ZINC06380112

 MMsINC code: MMs03693704
Type: Ionized
Formula: C24H29N2O5+
SMILES:   O(C)c1cc(ccc1)C(=O)C=1C(N(CC[NH+](CC)CC)C(=O)C=1O)c1ccc(O)cc
1
InChI:   InChI=1/C24H28N2O5/c1-4-25(5-2)13-14-26-21(16-9-11-18(27)12-10-16)20(23(29)24(26)30)22(28)17-7-6-8-19(15-17)31-3/h6-12,15,21,27,29H,4-5,13-14H2,1-3H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -4.07895  SlogP: 1.9993  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102762  Sterimol/B1: 2.95083  Sterimol/B2: 4.91216  Sterimol/B3: 5.61649
  Sterimol/B4: 6.71077  Sterimol/L: 18.4524 
 
 Surface and Volume Properties
  Accessible surface: 715.016  Positive charged surface: 487.568  Negative charged surface: 227.449  Volume: 420.5
  Hydrophobic surface: 499.017  Hydrophilic surface: 215.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs03693700
PUBCHEM-ZINC06380112