MMsINC Database Search


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MMsINC code: MMs00529806

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCC

InChI:

InChI=1/C18H25N3O3/c1-5-19-16(22)15(21-17(23)24-18(2,3)4)10-12-11-20-14-9-7-6-8-13(12)14/h6-9,11,15,20H,5,10H2,1-4H3,(H,19,22)(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9108 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -3.44061	SlogP: 2.73977	Reactive groups: 0

Topological Properties
Globularity: 0.166804	Sterimol/B1: 2.57329	Sterimol/B2: 3.56036	Sterimol/B3: 4.95356
Sterimol/B4: 11.7806	Sterimol/L: 13.3576

Surface and Volume Properties
Accessible surface: 623.113	Positive charged surface: 412.311	Negative charged surface: 206.864	Volume: 333
Hydrophobic surface: 447.745	Hydrophilic surface: 175.368

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: no related molecules available.