MMsINC Database Search


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MMsINC code: MMs03262688

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

o1c(ccc1C)C(C(C)C)c1n(ccc1)C

InChI:

InChI=1/C14H19NO/c1-10(2)14(12-6-5-9-15(12)4)13-8-7-11(3)16-13/h5-10,14H,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8202 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -2.97513	SlogP: 4.07362	Reactive groups: 0

Topological Properties
Globularity: 0.338014	Sterimol/B1: 3.17269	Sterimol/B2: 3.41206	Sterimol/B3: 5.14495
Sterimol/B4: 6.41911	Sterimol/L: 11.3567

Surface and Volume Properties
Accessible surface: 464.661	Positive charged surface: 311.232	Negative charged surface: 153.428	Volume: 240
Hydrophobic surface: 403.86	Hydrophilic surface: 60.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: no related molecules available.