MMsINC Database Search


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MMsINC code: MMs00723083

Type: Neutral
Formula: C₂₂H₂₀N₄O₃

SMILES:

O1CCN(CC1)c1nc(-c2ccccc2)c(C#N)c(Oc2ccc(OC)cc2)n1

InChI:

InChI=1/C22H20N4O3/c1-27-17-7-9-18(10-8-17)29-21-19(15-23)20(16-5-3-2-4-6-16)24-22(25-21)26-11-13-28-14-12-26/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.172 kcal/mol

Physical Properties
Molecular Weight: 388.427 g/mol	logS: -5.99883	SlogP: 3.65278	Reactive groups: 0

Topological Properties
Globularity: 0.0634322	Sterimol/B1: 2.35567	Sterimol/B2: 4.58024	Sterimol/B3: 5.03097
Sterimol/B4: 7.44283	Sterimol/L: 18.3466

Surface and Volume Properties
Accessible surface: 649.635	Positive charged surface: 444.483	Negative charged surface: 201.264	Volume: 369.25
Hydrophobic surface: 532.06	Hydrophilic surface: 117.575

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.