MMsINC Database Search


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MMsINC code: MMs02743016

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)c1cc(nc2c1cc(cc2)C)C

InChI:

InChI=1/C20H19N3O2/c1-12-4-9-19-17(10-12)18(11-13(2)21-19)20(25)23-16-7-5-15(6-8-16)22-14(3)24/h4-11H,1-3H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.215 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.94017	SlogP: 4.06234	Reactive groups: 0

Topological Properties
Globularity: 0.0175889	Sterimol/B1: 1.97633	Sterimol/B2: 2.97127	Sterimol/B3: 3.22395
Sterimol/B4: 9.92659	Sterimol/L: 17.9968

Surface and Volume Properties
Accessible surface: 608.92	Positive charged surface: 361.569	Negative charged surface: 241.959	Volume: 325.5
Hydrophobic surface: 512.085	Hydrophilic surface: 96.835

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.