MMsINC Database Search


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MMsINC code: MMs03288720

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NCCc1ccccc1)C(CC)(C)C

InChI:

InChI=1/C14H21NO/c1-4-14(2,3)13(16)15-11-10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8072 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.72037	SlogP: 2.78147	Reactive groups: 0

Topological Properties
Globularity: 0.0642967	Sterimol/B1: 2.84956	Sterimol/B2: 3.62287	Sterimol/B3: 3.62538
Sterimol/B4: 3.80236	Sterimol/L: 15.9078

Surface and Volume Properties
Accessible surface: 482.56	Positive charged surface: 307.296	Negative charged surface: 175.264	Volume: 246.75
Hydrophobic surface: 400.263	Hydrophilic surface: 82.297

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.