MMsINC Database Search


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MMsINC code: MMs02988251

Type: Neutral
Formula: C₁₉H₂₁N₃O₅

SMILES:

O(C)c1ccc(OC)cc1\C=N\NC(=O)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C19H21N3O5/c1-4-27-15-7-5-14(6-8-15)21-18(23)19(24)22-20-12-13-11-16(25-2)9-10-17(13)26-3/h5-12H,4H2,1-3H3,(H,21,23)(H,22,24)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.754 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -4.24503	SlogP: 2.1913	Reactive groups: 0

Topological Properties
Globularity: 0.00742916	Sterimol/B1: 2.71584	Sterimol/B2: 3.03012	Sterimol/B3: 3.46727
Sterimol/B4: 5.76635	Sterimol/L: 23.8349

Surface and Volume Properties
Accessible surface: 680.024	Positive charged surface: 488.911	Negative charged surface: 191.113	Volume: 350.125
Hydrophobic surface: 513.786	Hydrophilic surface: 166.238

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.