MMsINC Database Search


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MMsINC code: MMs03211199

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O1C(C1CCC)c1nc2c(cc1)cccc2

InChI:

InChI=1/C14H15NO/c1-2-5-13-14(16-13)12-9-8-10-6-3-4-7-11(10)15-12/h3-4,6-9,13-14H,2,5H2,1H3/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7539 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -3.43558	SlogP: 3.5703	Reactive groups: 1

Topological Properties
Globularity: 0.10115	Sterimol/B1: 2.45748	Sterimol/B2: 2.48615	Sterimol/B3: 4.06415
Sterimol/B4: 6.79687	Sterimol/L: 12.424

Surface and Volume Properties
Accessible surface: 443.531	Positive charged surface: 276.861	Negative charged surface: 162	Volume: 221.125
Hydrophobic surface: 384.697	Hydrophilic surface: 58.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.