MMsINC Database Search


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MMsINC code: MMs00094711

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

o1cccc1C1CC(=O)c2c(nc(nc2)NC(=O)Cc2ccccc2)C1

InChI:

InChI=1/C20H17N3O3/c24-17-11-14(18-7-4-8-26-18)10-16-15(17)12-21-20(22-16)23-19(25)9-13-5-2-1-3-6-13/h1-8,12,14H,9-11H2,(H,21,22,23,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6007 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.90006	SlogP: 3.16344	Reactive groups: 0

Topological Properties
Globularity: 0.0388591	Sterimol/B1: 3.60868	Sterimol/B2: 3.7251	Sterimol/B3: 4.42766
Sterimol/B4: 4.4924	Sterimol/L: 20.0358

Surface and Volume Properties
Accessible surface: 615.287	Positive charged surface: 375.566	Negative charged surface: 239.721	Volume: 323.875
Hydrophobic surface: 497.444	Hydrophilic surface: 117.843

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