MMsINC Database Search


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MMsINC code: MMs00464403

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

O=C1N(c2ccc(cc2)C(=O)C)C(=O)N2C1Cc1c([nH]c3c1cccc3)C2

InChI:

InChI=1/C21H17N3O3/c1-12(25)13-6-8-14(9-7-13)24-20(26)19-10-16-15-4-2-3-5-17(15)22-18(16)11-23(19)21(24)27/h2-9,19,22H,10-11H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7312 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -4.45922	SlogP: 3.53037	Reactive groups: 0

Topological Properties
Globularity: 0.0401157	Sterimol/B1: 2.57283	Sterimol/B2: 3.6756	Sterimol/B3: 4.62956
Sterimol/B4: 5.03083	Sterimol/L: 19.5203

Surface and Volume Properties
Accessible surface: 591.446	Positive charged surface: 334.372	Negative charged surface: 251.125	Volume: 328.5
Hydrophobic surface: 451.755	Hydrophilic surface: 139.691

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.