MMsINC Database Search


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MMsINC code: MMs02632416

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C/1N(c2ccccc2)C(=O)N\C\1=C\c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C20H17N3O2/c1-2-22-13-14(16-10-6-7-11-18(16)22)12-17-19(24)23(20(25)21-17)15-8-4-3-5-9-15/h3-13H,2H2,1H3,(H,21,25)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5113 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.70874	SlogP: 4.0249	Reactive groups: 0

Topological Properties
Globularity: 0.0801104	Sterimol/B1: 2.37666	Sterimol/B2: 2.56317	Sterimol/B3: 5.20657
Sterimol/B4: 7.6818	Sterimol/L: 16.2568

Surface and Volume Properties
Accessible surface: 567.606	Positive charged surface: 331.241	Negative charged surface: 230.904	Volume: 317.5
Hydrophobic surface: 455.176	Hydrophilic surface: 112.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.