MMsINC Database Search


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MMsINC code: MMs00137896

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O1CCCC1CNC=1n2c(nc3c2cccc3)C(C#N)=C(C=1)C(C)C

InChI:

InChI=1/C20H22N4O/c1-13(2)15-10-19(22-12-14-6-5-9-25-14)24-18-8-4-3-7-17(18)23-20(24)16(15)11-21/h3-4,7-8,10,13-14,22H,5-6,9,12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7509 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -4.99572	SlogP: 3.55008	Reactive groups: 0

Topological Properties
Globularity: 0.0654528	Sterimol/B1: 2.33205	Sterimol/B2: 2.51378	Sterimol/B3: 4.89584
Sterimol/B4: 11.3487	Sterimol/L: 15.4495

Surface and Volume Properties
Accessible surface: 606.309	Positive charged surface: 393.848	Negative charged surface: 212.461	Volume: 335.375
Hydrophobic surface: 463.819	Hydrophilic surface: 142.49

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.