MMsINC Database Search


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MMsINC code: MMs03586367

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O1c2cc(ccc2OC1)CC\C(=N\Nc1[nH]c2c(n1)cccc2)\C

InChI:

InChI=1/C18H18N4O2/c1-12(6-7-13-8-9-16-17(10-13)24-11-23-16)21-22-18-19-14-4-2-3-5-15(14)20-18/h2-5,8-10H,6-7,11H2,1H3,(H2,19,20,22)/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3973 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -4.233	SlogP: 3.71217	Reactive groups: 0

Topological Properties
Globularity: 0.016518	Sterimol/B1: 2.02205	Sterimol/B2: 2.72716	Sterimol/B3: 2.95569
Sterimol/B4: 8.71663	Sterimol/L: 19.0784

Surface and Volume Properties
Accessible surface: 591.36	Positive charged surface: 369.451	Negative charged surface: 221.909	Volume: 308
Hydrophobic surface: 461.038	Hydrophilic surface: 130.322

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.