MMsINC Database Search


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MMsINC code: MMs01330887

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C)cc1)CC(=O)Nc1cc(ccc1)C#N

InChI:

InChI=1/C18H15N3O4/c1-12(22)20-15-7-5-14(6-8-15)18(24)25-11-17(23)21-16-4-2-3-13(9-16)10-19/h2-9H,11H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3265 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -4.32342	SlogP: 2.31218	Reactive groups: 0

Topological Properties
Globularity: 0.0157458	Sterimol/B1: 2.55469	Sterimol/B2: 3.80342	Sterimol/B3: 4.06032
Sterimol/B4: 7.09191	Sterimol/L: 19.2941

Surface and Volume Properties
Accessible surface: 620.129	Positive charged surface: 353.662	Negative charged surface: 266.467	Volume: 312.75
Hydrophobic surface: 403.92	Hydrophilic surface: 216.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.