MMsINC Database Search


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MMsINC code: MMs03202400

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

Oc1ccc(cc1)-c1[nH]c(nc1-c1cccnc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9312 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -3.75697	SlogP: 4.1418	Reactive groups: 0

Topological Properties
Globularity: 0.0974063	Sterimol/B1: 2.16004	Sterimol/B2: 4.58667	Sterimol/B3: 4.85927
Sterimol/B4: 6.86318	Sterimol/L: 13.6802

Surface and Volume Properties
Accessible surface: 543.843	Positive charged surface: 374.052	Negative charged surface: 169.792	Volume: 296.375
Hydrophobic surface: 407.922	Hydrophilic surface: 135.921

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.