MMsINC Database Search


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MMsINC code: MMs02520644

Type: Ionized
Formula: C₁₆H₂₀NO+

SMILES:

OC1CCC[NH+](C1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C16H19NO/c18-15-8-4-10-17(12-15)11-14-7-3-6-13-5-1-2-9-16(13)14/h1-3,5-7,9,15,18H,4,8,10-12H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5021 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -3.45966	SlogP: 1.6458	Reactive groups: 0

Topological Properties
Globularity: 0.127316	Sterimol/B1: 2.92314	Sterimol/B2: 3.10764	Sterimol/B3: 4.22848
Sterimol/B4: 7.21857	Sterimol/L: 13.1522

Surface and Volume Properties
Accessible surface: 468.603	Positive charged surface: 323.652	Negative charged surface: 137.45	Volume: 259.25
Hydrophobic surface: 405.963	Hydrophilic surface: 62.64

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02520643
NIH-ZINC00237622