MMsINC Database Search


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MMsINC code: MMs02697441

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(=O)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C20H19N3O2/c1-14-11-15(2)22-20(21-14)23-19(24)17-9-6-10-18(12-17)25-13-16-7-4-3-5-8-16/h3-12H,13H2,1-2H3,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.69 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -5.30453	SlogP: 4.19114	Reactive groups: 0

Topological Properties
Globularity: 0.023588	Sterimol/B1: 1.969	Sterimol/B2: 3.61748	Sterimol/B3: 3.61812
Sterimol/B4: 8.7942	Sterimol/L: 19.9587

Surface and Volume Properties
Accessible surface: 632.976	Positive charged surface: 380.132	Negative charged surface: 252.844	Volume: 330.125
Hydrophobic surface: 554.077	Hydrophilic surface: 78.899

Pharmacophoric Properties
Hydrogen bond donors: 1	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.