MMsINC Database Search


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MMsINC code: MMs01106389

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C(Nc1ccccc1C)c1ccccc1NC(=O)c1cccnc1

InChI:

InChI=1/C20H17N3O2/c1-14-7-2-4-10-17(14)22-20(25)16-9-3-5-11-18(16)23-19(24)15-8-6-12-21-13-15/h2-13H,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.187 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.22719	SlogP: 3.89462	Reactive groups: 0

Topological Properties
Globularity: 0.0471907	Sterimol/B1: 2.3109	Sterimol/B2: 4.35655	Sterimol/B3: 6.00705
Sterimol/B4: 6.30036	Sterimol/L: 15.4436

Surface and Volume Properties
Accessible surface: 581.364	Positive charged surface: 350.677	Negative charged surface: 230.688	Volume: 318.375
Hydrophobic surface: 518.141	Hydrophilic surface: 63.223

Pharmacophoric Properties
Hydrogen bond donors: 2	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.