MMsINC Database Search


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MMsINC code: MMs01363280

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NCCC)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C14H21NO/c1-5-10-15-13(16)11-6-8-12(9-7-11)14(2,3)4/h6-9H,5,10H2,1-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9875 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -4.07957	SlogP: 3.1239	Reactive groups: 0

Topological Properties
Globularity: 0.0413803	Sterimol/B1: 3.30688	Sterimol/B2: 3.62379	Sterimol/B3: 3.62447
Sterimol/B4: 4.72574	Sterimol/L: 15.5612

Surface and Volume Properties
Accessible surface: 477.746	Positive charged surface: 321.197	Negative charged surface: 156.549	Volume: 241.75
Hydrophobic surface: 364.547	Hydrophilic surface: 113.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.