MMsINC Database Search


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MMsINC code: MMs00170151

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC(=C2)C)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.69 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -3.95429	SlogP: 4.0322	Reactive groups: 0

Topological Properties
Globularity: 0.0156257	Sterimol/B1: 2.54864	Sterimol/B2: 2.66382	Sterimol/B3: 3.15104
Sterimol/B4: 8.69441	Sterimol/L: 16.8436

Surface and Volume Properties
Accessible surface: 567.91	Positive charged surface: 346.382	Negative charged surface: 221.529	Volume: 296.375
Hydrophobic surface: 468.634	Hydrophilic surface: 99.276

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.