MMsINC Database Search


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MMsINC code: MMs01382160

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

o1cccc1CNC(=O)CN1C(=O)C(N(c2ccc(cc2)C)C1=O)C

InChI:

InChI=1/C18H19N3O4/c1-12-5-7-14(8-6-12)21-13(2)17(23)20(18(21)24)11-16(22)19-10-15-4-3-9-25-15/h3-9,13H,10-11H2,1-2H3,(H,19,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6409 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.24553	SlogP: 2.32792	Reactive groups: 0

Topological Properties
Globularity: 0.0352247	Sterimol/B1: 2.63182	Sterimol/B2: 2.72652	Sterimol/B3: 3.89789
Sterimol/B4: 7.08865	Sterimol/L: 19.7191

Surface and Volume Properties
Accessible surface: 607.837	Positive charged surface: 345.431	Negative charged surface: 262.406	Volume: 319.375
Hydrophobic surface: 459.527	Hydrophilic surface: 148.31

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.