MMsINC Database Search


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MMsINC code: MMs02111432

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O1CCN(CC1)c1nc(nc(-c2ccc(OC)cc2)c1C#N)-c1ccccc1

InChI:

InChI=1/C22H20N4O2/c1-27-18-9-7-16(8-10-18)20-19(15-23)22(26-11-13-28-14-12-26)25-21(24-20)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.113 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -6.30004	SlogP: 3.52748	Reactive groups: 0

Topological Properties
Globularity: 0.0311838	Sterimol/B1: 2.76274	Sterimol/B2: 3.35727	Sterimol/B3: 6.37591
Sterimol/B4: 7.64348	Sterimol/L: 16.485

Surface and Volume Properties
Accessible surface: 631.824	Positive charged surface: 417.035	Negative charged surface: 205.073	Volume: 359.625
Hydrophobic surface: 530.532	Hydrophilic surface: 101.292

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.