MMsINC Database Search


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MMsINC code: MMs02967536

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NCCc1nc2n(c1)C=CC(=C2)C)c1cc(ccc1)C

InChI:

InChI=1/C18H19N3O/c1-13-4-3-5-15(10-13)18(22)19-8-6-16-12-21-9-7-14(2)11-17(21)20-16/h3-5,7,9-12H,6,8H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7384 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -3.54846	SlogP: 3.05159	Reactive groups: 0

Topological Properties
Globularity: 0.0199736	Sterimol/B1: 2.50005	Sterimol/B2: 2.52829	Sterimol/B3: 3.47898
Sterimol/B4: 5.68885	Sterimol/L: 19.588

Surface and Volume Properties
Accessible surface: 586.055	Positive charged surface: 355.936	Negative charged surface: 230.119	Volume: 299.25
Hydrophobic surface: 512.996	Hydrophilic surface: 73.059

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.