MMsINC Database Search


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MMsINC code: MMs02520641

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

OC1CCCN(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/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.378 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.48405	SlogP: 3.0629	Reactive groups: 0

Topological Properties
Globularity: 0.133414	Sterimol/B1: 2.9135	Sterimol/B2: 3.04069	Sterimol/B3: 4.19588
Sterimol/B4: 7.13209	Sterimol/L: 12.9565

Surface and Volume Properties
Accessible surface: 472.909	Positive charged surface: 311.914	Negative charged surface: 151.59	Volume: 251.25
Hydrophobic surface: 417.012	Hydrophilic surface: 55.897

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

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Ions/Tautomers related molecules

MMs02520642
NIH-ZINC00237616