MMsINC Database Search


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MMsINC code: MMs00085354

Type: Ionized
Formula: C₁₉H₂₂NO+

SMILES:

O=C(CC[NH+]1CC(CC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H21NO/c21-19(17-9-5-2-6-10-17)12-14-20-13-11-18(15-20)16-7-3-1-4-8-16/h1-10,18H,11-15H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7277 kcal/mol

Physical Properties
Molecular Weight: 280.391 g/mol	logS: -3.49975	SlogP: 2.3318	Reactive groups: 0

Topological Properties
Globularity: 0.0490799	Sterimol/B1: 2.78701	Sterimol/B2: 3.11186	Sterimol/B3: 4.33667
Sterimol/B4: 5.44176	Sterimol/L: 18.5117

Surface and Volume Properties
Accessible surface: 561.34	Positive charged surface: 361.831	Negative charged surface: 199.509	Volume: 303
Hydrophobic surface: 506.635	Hydrophilic surface: 54.705

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

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Parent related molecule:

MMs00085353
ASINEX-ZINC00177653