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PUBCHEM-ZINC05408403

MMsINC code: MMs03259090

Type: Ionized
Formula: C₁₉H₂₆N₃O₅+

SMILES:

O(C)c1cc2c(NC(O)=C(C(=O)NCC3[NH+](CCC3)CC)C2=O)cc1OC

InChI:

InChI=1/C19H25N3O5/c1-4-22-7-5-6-11(22)10-20-18(24)16-17(23)12-8-14(26-2)15(27-3)9-13(12)21-19(16)25/h8-9,11H,4-7,10H2,1-3H3,(H,20,24)(H2,21,23,25)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6776 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -2.90696	SlogP: 0.265	Reactive groups: 1

Topological Properties
Globularity: 0.0448938	Sterimol/B1: 2.51616	Sterimol/B2: 5.52413	Sterimol/B3: 5.73691
Sterimol/B4: 6.46684	Sterimol/L: 19.5903

Surface and Volume Properties
Accessible surface: 656.764	Positive charged surface: 525.479	Negative charged surface: 131.285	Volume: 358.25
Hydrophobic surface: 482.825	Hydrophilic surface: 173.939

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs03259089
PUBCHEM-ZINC05408403