MMsINC Database Search


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MMsINC code: MMs01722204

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O=C1N(CC(=O)c2c3c([nH]c2)cccc3)C(=O)N(C1C)c1ccc(cc1)C

InChI:

InChI=1/C21H19N3O3/c1-13-7-9-15(10-8-13)24-14(2)20(26)23(21(24)27)12-19(25)17-11-22-18-6-4-3-5-16(17)18/h3-11,14,22H,12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5955 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.94264	SlogP: 3.51632	Reactive groups: 0

Topological Properties
Globularity: 0.0679059	Sterimol/B1: 2.31002	Sterimol/B2: 3.45178	Sterimol/B3: 4.39355
Sterimol/B4: 7.61595	Sterimol/L: 18.6089

Surface and Volume Properties
Accessible surface: 620.412	Positive charged surface: 333.683	Negative charged surface: 280.662	Volume: 341.125
Hydrophobic surface: 469.814	Hydrophilic surface: 150.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.