MMsINC Database Search


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MMsINC code: MMs01294471

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O(C)c1cc(ccc1)C(=O)N(c1ncccc1)c1ncccc1

InChI:

InChI=1/C18H15N3O2/c1-23-15-8-6-7-14(13-15)18(22)21(16-9-2-4-11-19-16)17-10-3-5-12-20-17/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.5 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -3.22936	SlogP: 3.4637	Reactive groups: 0

Topological Properties
Globularity: 0.0654828	Sterimol/B1: 2.25588	Sterimol/B2: 3.37347	Sterimol/B3: 4.46064
Sterimol/B4: 7.47891	Sterimol/L: 15.6667

Surface and Volume Properties
Accessible surface: 527.516	Positive charged surface: 359.914	Negative charged surface: 167.601	Volume: 290.625
Hydrophobic surface: 475.612	Hydrophilic surface: 51.904

Pharmacophoric Properties
Hydrogen bond donors: 0	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.