MMsINC Database Search


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MMsINC code: MMs00843240

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)CN1CC(CC1=O)C(=O)NCc1ncccc1

InChI:

InChI=1/C19H21N3O3/c1-25-17-7-5-14(6-8-17)12-22-13-15(10-18(22)23)19(24)21-11-16-4-2-3-9-20-16/h2-9,15H,10-13H2,1H3,(H,21,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1157 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -2.09789	SlogP: 2.2879	Reactive groups: 0

Topological Properties
Globularity: 0.0705429	Sterimol/B1: 2.2163	Sterimol/B2: 3.93272	Sterimol/B3: 4.12229
Sterimol/B4: 7.54006	Sterimol/L: 18.4303

Surface and Volume Properties
Accessible surface: 625.495	Positive charged surface: 441.062	Negative charged surface: 184.432	Volume: 331.25
Hydrophobic surface: 513.482	Hydrophilic surface: 112.013

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.