MMsINC Database Search


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MMsINC code: MMs03276619

Type: Neutral
Formula: C₁₅H₂₃NO

SMILES:

O=C(Nc1ccc(cc1)CC)CCCCCC

InChI:

InChI=1/C15H23NO/c1-3-5-6-7-8-15(17)16-14-11-9-13(4-2)10-12-14/h9-12H,3-8H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.416 kcal/mol

Physical Properties
Molecular Weight: 233.355 g/mol	logS: -4.84612	SlogP: 4.15787	Reactive groups: 0

Topological Properties
Globularity: 0.0213003	Sterimol/B1: 2.64818	Sterimol/B2: 2.69781	Sterimol/B3: 3.15175
Sterimol/B4: 5.08946	Sterimol/L: 19.4163

Surface and Volume Properties
Accessible surface: 539.007	Positive charged surface: 387.512	Negative charged surface: 151.495	Volume: 264.5
Hydrophobic surface: 449.544	Hydrophilic surface: 89.463

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.