MMsINC Database Search


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MMsINC code: MMs01982855

Type: Neutral
Formula: C₂₀H₁₇N₃O₄

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)NC=1N(C)C(=O)N(C)C(=O)C=1

InChI:

InChI=1/C20H17N3O4/c1-22-16(11-17(24)23(2)20(22)26)21-19(25)18-12-7-3-5-9-14(12)27-15-10-6-4-8-13(15)18/h3-11,18H,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0777 kcal/mol

Physical Properties
Molecular Weight: 363.373 g/mol	logS: -4.74918	SlogP: 2.4056	Reactive groups: 0

Topological Properties
Globularity: 0.112868	Sterimol/B1: 2.44962	Sterimol/B2: 3.88099	Sterimol/B3: 4.97353
Sterimol/B4: 8.34032	Sterimol/L: 14.3835

Surface and Volume Properties
Accessible surface: 577.1	Positive charged surface: 358.13	Negative charged surface: 218.97	Volume: 328.75
Hydrophobic surface: 476.499	Hydrophilic surface: 100.601

Pharmacophoric Properties
Hydrogen bond donors: 1	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.