MMsINC Database Search


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MMsINC code: MMs01932952

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

o1cccc1C1N(CCCN(C)C)C(=O)C(O)=C1C(=O)c1ccncc1

InChI:

InChI=1/C19H21N3O4/c1-21(2)10-4-11-22-16(14-5-3-12-26-14)15(18(24)19(22)25)17(23)13-6-8-20-9-7-13/h3,5-9,12,16,24H,4,10-11H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6115 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -2.45569	SlogP: 2.3001	Reactive groups: 1

Topological Properties
Globularity: 0.110505	Sterimol/B1: 3.94591	Sterimol/B2: 4.75397	Sterimol/B3: 4.79736
Sterimol/B4: 5.9201	Sterimol/L: 17.0922

Surface and Volume Properties
Accessible surface: 597.436	Positive charged surface: 430.444	Negative charged surface: 166.991	Volume: 339.5
Hydrophobic surface: 465.304	Hydrophilic surface: 132.132

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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