MMsINC Database Search


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MMsINC code: MMs02146756

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(Nc1cc(nc2c1cccc2)N(C)C)Nc1ccccc1

InChI:

InChI=1/C18H18N4O/c1-22(2)17-12-16(14-10-6-7-11-15(14)20-17)21-18(23)19-13-8-4-3-5-9-13/h3-12H,1-2H3,(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0595 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.07926	SlogP: 3.9448	Reactive groups: 0

Topological Properties
Globularity: 0.0191464	Sterimol/B1: 2.19215	Sterimol/B2: 2.42462	Sterimol/B3: 3.17944
Sterimol/B4: 9.58537	Sterimol/L: 15.5141

Surface and Volume Properties
Accessible surface: 558.943	Positive charged surface: 378.52	Negative charged surface: 175.587	Volume: 303.75
Hydrophobic surface: 489.702	Hydrophilic surface: 69.241

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.