MMsINC Database Search


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MMsINC code: MMs03390455

Type: Neutral
Formula: C₁₉H₂₁N₃O₅

SMILES:

Oc1ccc(cc1[N+](=O)[O-])CC(\N=C\c1ccc(N(C)C)cc1)C(OC)=O

InChI:

InChI=1/C19H21N3O5/c1-21(2)15-7-4-13(5-8-15)12-20-16(19(24)27-3)10-14-6-9-18(23)17(11-14)22(25)26/h4-9,11-12,16,23H,10H2,1-3H3/b20-12+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.688 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -4.07899	SlogP: 2.56957	Reactive groups: 0

Topological Properties
Globularity: 0.0964403	Sterimol/B1: 3.01846	Sterimol/B2: 4.59883	Sterimol/B3: 6.26279
Sterimol/B4: 7.21336	Sterimol/L: 15.7441

Surface and Volume Properties
Accessible surface: 652.27	Positive charged surface: 440.818	Negative charged surface: 211.452	Volume: 349.125
Hydrophobic surface: 488.608	Hydrophilic surface: 163.662

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.