MMsINC Database Search


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MMsINC code: MMs02008143

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2)C1CCCC1

InChI:

InChI=1/C18H18N4O/c23-17(13-5-1-2-6-13)20-15-8-3-7-14(11-15)16-12-22-10-4-9-19-18(22)21-16/h3-4,7-13H,1-2,5-6H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5603 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.99967	SlogP: 3.8654	Reactive groups: 0

Topological Properties
Globularity: 0.0194178	Sterimol/B1: 2.53207	Sterimol/B2: 2.84212	Sterimol/B3: 3.36411
Sterimol/B4: 8.89686	Sterimol/L: 17.2811

Surface and Volume Properties
Accessible surface: 563.677	Positive charged surface: 368.914	Negative charged surface: 194.763	Volume: 298
Hydrophobic surface: 443.045	Hydrophilic surface: 120.632

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