MMsINC Database Search


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MMsINC code: MMs02321030

Type: Ionized
Formula: C₁₆H₂₀NO+

SMILES:

O(CC[NH2+]C(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H19NO/c1-14(15-8-4-2-5-9-15)17-12-13-18-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3873 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -3.27292	SlogP: 2.4855	Reactive groups: 0

Topological Properties
Globularity: 0.0863062	Sterimol/B1: 2.38646	Sterimol/B2: 3.58881	Sterimol/B3: 4.02306
Sterimol/B4: 7.38964	Sterimol/L: 14.1845

Surface and Volume Properties
Accessible surface: 521.822	Positive charged surface: 338.497	Negative charged surface: 183.326	Volume: 266.25
Hydrophobic surface: 483.429	Hydrophilic surface: 38.393

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

MMs02321029
NCID-ZINC01688467