MMsINC Database Search


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MMsINC code: MMs00178458

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O=C1N(CC(C1)C(=O)NC(COC)C)c1ccc(cc1)C

InChI:

InChI=1/C16H22N2O3/c1-11-4-6-14(7-5-11)18-9-13(8-15(18)19)16(20)17-12(2)10-21-3/h4-7,12-13H,8-10H2,1-3H3,(H,17,20)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6948 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.38456	SlogP: 1.49902	Reactive groups: 0

Topological Properties
Globularity: 0.0217309	Sterimol/B1: 3.02869	Sterimol/B2: 3.05329	Sterimol/B3: 3.95719
Sterimol/B4: 4.7168	Sterimol/L: 18.5072

Surface and Volume Properties
Accessible surface: 566.295	Positive charged surface: 401.941	Negative charged surface: 164.353	Volume: 290.375
Hydrophobic surface: 476.548	Hydrophilic surface: 89.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.