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IBS-ZINC01253489

 MMsINC code: MMs01764468
Type: Ionized
Formula: C24H31N2O3+
SMILES:   O(C)c1ccc(cc1)C(=O)c1n(c2c(cccc2)c1C)CC(O)C[NH+](CC)CC
InChI:   InChI=1/C24H30N2O3/c1-5-25(6-2)15-19(27)16-26-22-10-8-7-9-21(22)17(3)23(26)24(28)18-11-13-20(29-4)14-12-18/h7-14,19,27H,5-6,15-16H2,1-4H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -4.33075  SlogP: 2.74132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103026  Sterimol/B1: 2.4308  Sterimol/B2: 3.5595  Sterimol/B3: 6.19297
  Sterimol/B4: 9.56085  Sterimol/L: 18.1731 
 
 Surface and Volume Properties
  Accessible surface: 703.189  Positive charged surface: 499.149  Negative charged surface: 198.756  Volume: 413.75
  Hydrophobic surface: 607.432  Hydrophilic surface: 95.757
 
 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:


MMs01764467
IBS-ZINC01253489