MMsINC Database Search


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MMsINC code: MMs00616429

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(Nc1ccc(cc1)CC)C(CC)CC

InChI:

InChI=1/C14H21NO/c1-4-11-7-9-13(10-8-11)15-14(16)12(5-2)6-3/h7-10,12H,4-6H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5041 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -4.01745	SlogP: 3.62367	Reactive groups: 0

Topological Properties
Globularity: 0.0713299	Sterimol/B1: 2.67134	Sterimol/B2: 3.95626	Sterimol/B3: 4.009
Sterimol/B4: 4.32885	Sterimol/L: 15.5149

Surface and Volume Properties
Accessible surface: 483.336	Positive charged surface: 324.533	Negative charged surface: 158.803	Volume: 245
Hydrophobic surface: 392.263	Hydrophilic surface: 91.073

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.