MMsINC Database Search


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MMsINC code: MMs03107366

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

o1c(nnc1NC(=O)c1ccc(N(CC)CC)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C20H22N4O3/c1-4-24(5-2)16-10-6-14(7-11-16)18(25)21-20-23-22-19(27-20)15-8-12-17(26-3)13-9-15/h6-13H,4-5H2,1-3H3,(H,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.321 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -6.55585	SlogP: 3.8437	Reactive groups: 0

Topological Properties
Globularity: 0.0128926	Sterimol/B1: 2.08383	Sterimol/B2: 2.53971	Sterimol/B3: 4.4354
Sterimol/B4: 6.92101	Sterimol/L: 21.9041

Surface and Volume Properties
Accessible surface: 666.311	Positive charged surface: 425.304	Negative charged surface: 241.007	Volume: 355
Hydrophobic surface: 475.91	Hydrophilic surface: 190.401

Pharmacophoric Properties
Hydrogen bond donors: 1	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.