MMsINC Database Search


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MMsINC code: MMs01974490

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

Oc1ccccc1C(Nc1ncccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H17N3O/c24-18-10-4-2-8-15(18)20(23-19-11-5-6-12-21-19)16-13-22-17-9-3-1-7-14(16)17/h1-13,20,22,24H,(H,21,23)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5348 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -3.69821	SlogP: 4.5655	Reactive groups: 0

Topological Properties
Globularity: 0.261123	Sterimol/B1: 2.49249	Sterimol/B2: 3.80177	Sterimol/B3: 6.15215
Sterimol/B4: 6.87389	Sterimol/L: 14.9614

Surface and Volume Properties
Accessible surface: 554.689	Positive charged surface: 325.031	Negative charged surface: 224.919	Volume: 311.375
Hydrophobic surface: 459.035	Hydrophilic surface: 95.654

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.