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SPECS-ZINC00703366

 MMsINC code: MMs03934282
Type: Ionized
Formula: C25H31N2O4+
SMILES:   O(CC)c1cc(ccc1)C1N(CCC[NH+](C)C)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H30N2O4/c1-5-31-20-9-6-8-19(16-20)22-21(23(28)18-12-10-17(2)11-13-18)24(29)25(30)27(22)15-7-14-26(3)4/h6,8-13,16,21-22H,5,7,14-15H2,1-4H3/p+1/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.533 g/mol  logS: -4.68772  SlogP: 1.97532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152218  Sterimol/B1: 2.37145  Sterimol/B2: 2.40904  Sterimol/B3: 7.04583
  Sterimol/B4: 11.7525  Sterimol/L: 17.4407 
 
 Surface and Volume Properties
  Accessible surface: 772.845  Positive charged surface: 530.551  Negative charged surface: 242.294  Volume: 435
  Hydrophobic surface: 596.782  Hydrophilic surface: 176.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03934281
SPECS-ZINC00703366