MMsINC Database Search


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MMsINC code: MMs02319606

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O(C)c1cc(NCCN2C(=O)c3c(cccc3)C2=O)c2ncccc2c1

InChI:

InChI=1/C20H17N3O3/c1-26-14-11-13-5-4-8-22-18(13)17(12-14)21-9-10-23-19(24)15-6-2-3-7-16(15)20(23)25/h2-8,11-12,21H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3574 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.16445	SlogP: 2.9515	Reactive groups: 0

Topological Properties
Globularity: 0.0447598	Sterimol/B1: 2.5454	Sterimol/B2: 3.99727	Sterimol/B3: 3.9983
Sterimol/B4: 9.36168	Sterimol/L: 17.569

Surface and Volume Properties
Accessible surface: 610.22	Positive charged surface: 395.108	Negative charged surface: 209.142	Volume: 324.25
Hydrophobic surface: 490.21	Hydrophilic surface: 120.01

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.