MMsINC Database Search


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MMsINC code: MMs02614199

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O(C)c1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCC=C)c1)C

InChI:

InChI=1/C20H20N4O/c1-4-9-22-20-11-19(23-14(2)24-20)17-10-16(12-21-13-17)15-5-7-18(25-3)8-6-15/h4-8,10-13H,1,9H2,2-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4227 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -4.49778	SlogP: 4.12052	Reactive groups: 0

Topological Properties
Globularity: 0.00871499	Sterimol/B1: 2.10189	Sterimol/B2: 2.61475	Sterimol/B3: 2.87585
Sterimol/B4: 9.01214	Sterimol/L: 20.5881

Surface and Volume Properties
Accessible surface: 629.104	Positive charged surface: 410.977	Negative charged surface: 201.914	Volume: 334.125
Hydrophobic surface: 480.299	Hydrophilic surface: 148.805

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.