MMsINC Database Search


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MMsINC code: MMs01191447

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O=C(NCc1cccnc1)c1n(CC=C)c(C)c(CC)c1C

InChI:

InChI=1/C18H23N3O/c1-5-10-21-14(4)16(6-2)13(3)17(21)18(22)20-12-15-8-7-9-19-11-15/h5,7-9,11H,1,6,10,12H2,2-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4187 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -2.1767	SlogP: 3.71111	Reactive groups: 0

Topological Properties
Globularity: 0.138034	Sterimol/B1: 2.18998	Sterimol/B2: 2.59132	Sterimol/B3: 5.64069
Sterimol/B4: 9.16926	Sterimol/L: 14.4892

Surface and Volume Properties
Accessible surface: 578.061	Positive charged surface: 389.965	Negative charged surface: 188.096	Volume: 317
Hydrophobic surface: 444.111	Hydrophilic surface: 133.95

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.