MMsINC Database Search


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MMsINC code: MMs02993575

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

OCC1N(CCCC1)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C14H19NO2/c1-11-5-7-12(8-6-11)14(17)15-9-3-2-4-13(15)10-16/h5-8,13,16H,2-4,9-10H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.096 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.45055	SlogP: 1.98202	Reactive groups: 0

Topological Properties
Globularity: 0.0875558	Sterimol/B1: 3.0869	Sterimol/B2: 3.11803	Sterimol/B3: 4.30228
Sterimol/B4: 5.33796	Sterimol/L: 13.3791

Surface and Volume Properties
Accessible surface: 459.294	Positive charged surface: 328.624	Negative charged surface: 130.67	Volume: 239.375
Hydrophobic surface: 401.004	Hydrophilic surface: 58.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.