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MMsINC code: MMs01431491

Type: Tautomer
Formula: C₁₅H₁₉N₃O₃

SMILES:

O=C1NCCN(C1)C(C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C15H19N3O3/c1-10(18-8-7-16-14(20)9-18)15(21)17-13-5-3-12(4-6-13)11(2)19/h3-6,10H,7-9H2,1-2H3,(H,16,20)(H,17,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.362 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -2.44575	SlogP: 0.648	Reactive groups: 0

Topological Properties
Globularity: 0.0478045	Sterimol/B1: 2.38019	Sterimol/B2: 2.59717	Sterimol/B3: 4.20014
Sterimol/B4: 6.19968	Sterimol/L: 16.6546

Surface and Volume Properties
Accessible surface: 529.317	Positive charged surface: 347.171	Negative charged surface: 182.146	Volume: 276.625
Hydrophobic surface: 358.296	Hydrophilic surface: 171.021

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01431490
ENAMINE-ZINC03420250