MMsINC Database Search


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MMsINC code: MMs02477416

Type: Neutral
Formula: C₁₉H₃₃NO₂

SMILES:

O(CCCC)CN(C(Cc1ccccc1)C)COCCCC

InChI:

InChI=1/C19H33NO2/c1-4-6-13-21-16-20(17-22-14-7-5-2)18(3)15-19-11-9-8-10-12-19/h8-12,18H,4-7,13-17H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4138 kcal/mol

Physical Properties
Molecular Weight: 307.478 g/mol	logS: -3.42969	SlogP: 4.46797	Reactive groups: 0

Topological Properties
Globularity: 0.428561	Sterimol/B1: 2.39897	Sterimol/B2: 4.36282	Sterimol/B3: 6.31126
Sterimol/B4: 8.45064	Sterimol/L: 12.6916

Surface and Volume Properties
Accessible surface: 579.565	Positive charged surface: 416.898	Negative charged surface: 162.667	Volume: 348.5
Hydrophobic surface: 489.639	Hydrophilic surface: 89.926

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.