MMsINC Database Search


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MMsINC code: MMs01207932

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1c2cc(ccc2nc1-c1cccnc1NC(=O)c1ccccc1OC)C

InChI:

InChI=1/C21H17N3O3/c1-13-9-10-16-18(12-13)27-21(23-16)15-7-5-11-22-19(15)24-20(25)14-6-3-4-8-17(14)26-2/h3-12H,1-2H3,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.052 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -6.24796	SlogP: 4.45912	Reactive groups: 0

Topological Properties
Globularity: 0.0283133	Sterimol/B1: 2.3123	Sterimol/B2: 4.04263	Sterimol/B3: 4.27931
Sterimol/B4: 9.37967	Sterimol/L: 17.1491

Surface and Volume Properties
Accessible surface: 619.581	Positive charged surface: 403.838	Negative charged surface: 215.743	Volume: 339.75
Hydrophobic surface: 540.311	Hydrophilic surface: 79.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.