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MMsINC code: MMs01497216

Type: Tautomer
Formula: C₁₆H₂₃N₃O₃

SMILES:

O(CC)C(=O)N1CCN(CC1)C(C(=O)Nc1ccccc1)C

InChI:

InChI=1/C16H23N3O3/c1-3-22-16(21)19-11-9-18(10-12-19)13(2)15(20)17-14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3,(H,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6663 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -2.43152	SlogP: 1.7877	Reactive groups: 0

Topological Properties
Globularity: 0.0445808	Sterimol/B1: 3.04611	Sterimol/B2: 3.74528	Sterimol/B3: 4.16291
Sterimol/B4: 4.52795	Sterimol/L: 19.1525

Surface and Volume Properties
Accessible surface: 582.723	Positive charged surface: 416.927	Negative charged surface: 165.795	Volume: 303.25
Hydrophobic surface: 472.24	Hydrophilic surface: 110.483

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

MMs01497215
ENAMINE-ZINC03538035