MMsINC Database Search


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MMsINC code: MMs01707847

Type: Tautomer
Formula: C₁₇H₂₂N₂O₃

SMILES:

o1cccc1C(N(C)C)CNC(=O)CCOc1ccccc1

InChI:

InChI=1/C17H22N2O3/c1-19(2)15(16-9-6-11-22-16)13-18-17(20)10-12-21-14-7-4-3-5-8-14/h3-9,11,15H,10,12-13H2,1-2H3,(H,18,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4832 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -2.90711	SlogP: 2.5631	Reactive groups: 0

Topological Properties
Globularity: 0.0388303	Sterimol/B1: 2.40186	Sterimol/B2: 3.60014	Sterimol/B3: 3.82346
Sterimol/B4: 6.2809	Sterimol/L: 18.7125

Surface and Volume Properties
Accessible surface: 595.966	Positive charged surface: 405.405	Negative charged surface: 190.561	Volume: 306.25
Hydrophobic surface: 543.868	Hydrophilic surface: 52.098

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

search links for this molecule:

Parent related molecule:

MMs01707846
ENAMINE-ZINC06871978