MMsINC Database Search


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MMsINC code: MMs00504245

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

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

InChI:

InChI=1/C20H22N4O/c1-3-15-13(2)16(11-21)20-23-17-8-4-5-9-18(17)24(20)19(15)22-12-14-7-6-10-25-14/h4-5,8-9,14,22H,3,6-7,10,12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.538 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -4.49745	SlogP: 3.69418	Reactive groups: 0

Topological Properties
Globularity: 0.0670374	Sterimol/B1: 2.44693	Sterimol/B2: 2.55162	Sterimol/B3: 3.56956
Sterimol/B4: 10.9102	Sterimol/L: 15.4089

Surface and Volume Properties
Accessible surface: 581.672	Positive charged surface: 372.486	Negative charged surface: 209.185	Volume: 333.625
Hydrophobic surface: 449.685	Hydrophilic surface: 131.987

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.