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MMsINC code: MMs01747362

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

OC(=O)C(Nc1nc(nc(c1)C)Cc1ccccc1)CC(C)C

InChI:

InChI=1/C18H23N3O2/c1-12(2)9-15(18(22)23)20-16-10-13(3)19-17(21-16)11-14-7-5-4-6-8-14/h4-8,10,12,15H,9,11H2,1-3H3,(H,22,23)(H,19,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2061 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -3.89886	SlogP: 3.28699	Reactive groups: 0

Topological Properties
Globularity: 0.137732	Sterimol/B1: 2.29412	Sterimol/B2: 2.44399	Sterimol/B3: 5.67157
Sterimol/B4: 8.88775	Sterimol/L: 14.1124

Surface and Volume Properties
Accessible surface: 604.39	Positive charged surface: 393.933	Negative charged surface: 210.457	Volume: 319.875
Hydrophobic surface: 444.942	Hydrophilic surface: 159.448

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01747363
IBS-ZINC00529871