MMsINC Database Search


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MMsINC code: MMs01032574

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O1Cc2c(n(nc2)CC(=O)Nc2cc(ccc2)C(=O)C)-c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.667 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.59159	SlogP: 3.8166	Reactive groups: 0

Topological Properties
Globularity: 0.156853	Sterimol/B1: 2.74124	Sterimol/B2: 2.86974	Sterimol/B3: 5.84879
Sterimol/B4: 7.12224	Sterimol/L: 14.4247

Surface and Volume Properties
Accessible surface: 598.585	Positive charged surface: 372.296	Negative charged surface: 226.288	Volume: 326.125
Hydrophobic surface: 469.765	Hydrophilic surface: 128.82

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.