MMsINC Database Search


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MMsINC code: MMs01788954

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

OCCNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccccc1

InChI:

InChI=1/C20H17N3O2/c24-11-10-21-20(25)17-12-15-14-8-4-5-9-16(14)22-19(15)18(23-17)13-6-2-1-3-7-13/h1-9,12,22,24H,10-11H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5502 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.75501	SlogP: 3.1052	Reactive groups: 0

Topological Properties
Globularity: 0.0224116	Sterimol/B1: 2.56096	Sterimol/B2: 2.74824	Sterimol/B3: 2.76503
Sterimol/B4: 10.1957	Sterimol/L: 16.4429

Surface and Volume Properties
Accessible surface: 595.201	Positive charged surface: 344.794	Negative charged surface: 234.294	Volume: 317.625
Hydrophobic surface: 477.293	Hydrophilic surface: 117.908

Pharmacophoric Properties
Hydrogen bond donors: 3	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.