MMsINC Database Search


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MMsINC code: MMs02687467

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C(Nc1cc(ccc1)C(=O)NCc1cccnc1)c1ccccc1

InChI:

InChI=1/C20H17N3O2/c24-19(22-14-15-6-5-11-21-13-15)17-9-4-10-18(12-17)23-20(25)16-7-2-1-3-8-16/h1-13H,14H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3635 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.01076	SlogP: 3.5303	Reactive groups: 0

Topological Properties
Globularity: 0.0252331	Sterimol/B1: 3.32575	Sterimol/B2: 3.40115	Sterimol/B3: 3.79238
Sterimol/B4: 6.21967	Sterimol/L: 20.4613

Surface and Volume Properties
Accessible surface: 613.195	Positive charged surface: 367.584	Negative charged surface: 245.612	Volume: 321.625
Hydrophobic surface: 509.739	Hydrophilic surface: 103.456

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.