MMsINC Database Search


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MMsINC code: MMs01424472

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)N)cc1)CC(=O)Nc1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3711 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.90148	SlogP: 2.53507	Reactive groups: 0

Topological Properties
Globularity: 0.0134653	Sterimol/B1: 2.35653	Sterimol/B2: 2.69142	Sterimol/B3: 3.69659
Sterimol/B4: 6.00778	Sterimol/L: 21.7022

Surface and Volume Properties
Accessible surface: 628.692	Positive charged surface: 394.42	Negative charged surface: 234.272	Volume: 320.125
Hydrophobic surface: 393.109	Hydrophilic surface: 235.583

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.