MMsINC Database Search


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MMsINC code: MMs02167870

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

OC(CN1CCCC1)c1ccccc1

InChI:

InChI=1/C12H17NO/c14-12(10-13-8-4-5-9-13)11-6-2-1-3-7-11/h1-3,6-7,12,14H,4-5,8-10H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4239 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -1.60617	SlogP: 1.9113	Reactive groups: 0

Topological Properties
Globularity: 0.0821504	Sterimol/B1: 2.84279	Sterimol/B2: 3.42888	Sterimol/B3: 3.62862
Sterimol/B4: 3.63912	Sterimol/L: 13.2577

Surface and Volume Properties
Accessible surface: 419.911	Positive charged surface: 291.313	Negative charged surface: 128.598	Volume: 205.5
Hydrophobic surface: 387.938	Hydrophilic surface: 31.973

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

MMs02167871
MAYBRIDGE-ZINC04334807