MMsINC Database Search


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MMsINC code: MMs00309836

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O(CCNC=1n2c(nc3c2cccc3)C(C#N)=C(C)C=1CC=C)CCO

InChI:

InChI=1/C20H22N4O2/c1-3-6-15-14(2)16(13-21)20-23-17-7-4-5-8-18(17)24(20)19(15)22-9-11-26-12-10-25/h3-5,7-8,22,25H,1,6,9-12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.753 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.225	SlogP: 2.69018	Reactive groups: 0

Topological Properties
Globularity: 0.0680254	Sterimol/B1: 2.45707	Sterimol/B2: 2.81543	Sterimol/B3: 4.29949
Sterimol/B4: 10.5583	Sterimol/L: 15.1724

Surface and Volume Properties
Accessible surface: 618.213	Positive charged surface: 403.859	Negative charged surface: 214.353	Volume: 345.5
Hydrophobic surface: 424.908	Hydrophilic surface: 193.305

Pharmacophoric Properties
Hydrogen bond donors: 2	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.