MMsINC Database Search


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MMsINC code: MMs03039440

Type: Ionized
Formula: C₁₆H₂₀NO₂-

SMILES:

O=C([O-])C(N)(C1CC1)c1ccc(cc1)C1CCCC1

InChI:

InChI=1/C16H21NO2/c17-16(15(18)19,14-9-10-14)13-7-5-12(6-8-13)11-3-1-2-4-11/h5-8,11,14H,1-4,9-10,17H2,(H,18,19)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7403 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -4.36756	SlogP: 1.9696	Reactive groups: 0

Topological Properties
Globularity: 0.114128	Sterimol/B1: 2.34953	Sterimol/B2: 3.36801	Sterimol/B3: 4.93311
Sterimol/B4: 5.43926	Sterimol/L: 13.9508

Surface and Volume Properties
Accessible surface: 498.709	Positive charged surface: 318.305	Negative charged surface: 180.404	Volume: 268.875
Hydrophobic surface: 361.211	Hydrophilic surface: 137.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs03039439
PUBCHEM-ZINC03677433