MMsINC Database Search


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MMsINC code: MMs00588320

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(Nc1cc2ncn(c2cc1)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C18H19N3O/c1-18(2,3)21-12-19-15-11-14(9-10-16(15)21)20-17(22)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0079 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.65021	SlogP: 4.3551	Reactive groups: 0

Topological Properties
Globularity: 0.031761	Sterimol/B1: 3.22101	Sterimol/B2: 3.2417	Sterimol/B3: 3.82959
Sterimol/B4: 4.6846	Sterimol/L: 17.8422

Surface and Volume Properties
Accessible surface: 537.226	Positive charged surface: 320.448	Negative charged surface: 216.779	Volume: 297.75
Hydrophobic surface: 420.861	Hydrophilic surface: 116.365

Pharmacophoric Properties
Hydrogen bond donors: 1	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.