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IBS-ZINC04137467

 MMsINC code: MMs01881686
Type: Ionized
Formula: C23H27N2O4+
SMILES:   O(C)c1cc(ccc1)C(=O)C=1C(N(CC[NH+](C)C)C(=O)C=1O)c1ccc(cc1)C
InChI:   InChI=1/C23H26N2O4/c1-15-8-10-16(11-9-15)20-19(21(26)17-6-5-7-18(14-17)29-4)22(27)23(28)25(20)13-12-24(2)3/h5-11,14,20,27H,12-13H2,1-4H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -4.2604  SlogP: 1.82192  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.316523  Sterimol/B1: 2.12724  Sterimol/B2: 3.60309  Sterimol/B3: 6.94794
  Sterimol/B4: 10.7992  Sterimol/L: 15.7562 
 
 Surface and Volume Properties
  Accessible surface: 682.706  Positive charged surface: 491.699  Negative charged surface: 191.007  Volume: 397.125
  Hydrophobic surface: 510.636  Hydrophilic surface: 172.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01881680
IBS-ZINC04137467