MMsINC Database Search


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MMsINC code: MMs00842560

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(C)c1ccccc1CNC(=O)C1N(C(C)C)C(=O)CC1

InChI:

InChI=1/C16H22N2O3/c1-11(2)18-13(8-9-15(18)19)16(20)17-10-12-6-4-5-7-14(12)21-3/h4-7,11,13H,8-10H2,1-3H3,(H,17,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1289 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.53492	SlogP: 1.9772	Reactive groups: 0

Topological Properties
Globularity: 0.0896801	Sterimol/B1: 3.18532	Sterimol/B2: 3.86956	Sterimol/B3: 4.44929
Sterimol/B4: 5.99979	Sterimol/L: 15.1312

Surface and Volume Properties
Accessible surface: 557.737	Positive charged surface: 391.911	Negative charged surface: 165.826	Volume: 292.25
Hydrophobic surface: 455.862	Hydrophilic surface: 101.875

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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Ions/Tautomers related molecules: no related molecules available.