MMsINC Database Search


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MMsINC code: MMs01653515

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O=C(N(CC(=O)NC(C)(C)C)CC)c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H23N3O2/c1-5-21(12-16(22)20-18(2,3)4)17(23)15-11-10-13-8-6-7-9-14(13)19-15/h6-11H,5,12H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.856 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -3.64789	SlogP: 2.6116	Reactive groups: 0

Topological Properties
Globularity: 0.174302	Sterimol/B1: 2.43581	Sterimol/B2: 4.38684	Sterimol/B3: 4.96627
Sterimol/B4: 6.81074	Sterimol/L: 14.0707

Surface and Volume Properties
Accessible surface: 539.389	Positive charged surface: 343.043	Negative charged surface: 191.78	Volume: 319
Hydrophobic surface: 408.657	Hydrophilic surface: 130.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.