MMsINC Database Search


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MMsINC code: MMs00583782

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(C(C(=O)N1CCCc2c1cccc2)C)c1ccccc1

InChI:

InChI=1/C18H19NO2/c1-14(21-16-10-3-2-4-11-16)18(20)19-13-7-9-15-8-5-6-12-17(15)19/h2-6,8,10-12,14H,7,9,13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.667 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.03855	SlogP: 3.43327	Reactive groups: 0

Topological Properties
Globularity: 0.053833	Sterimol/B1: 2.4202	Sterimol/B2: 3.73608	Sterimol/B3: 4.6022
Sterimol/B4: 6.20122	Sterimol/L: 15.7664

Surface and Volume Properties
Accessible surface: 523.651	Positive charged surface: 318.97	Negative charged surface: 204.68	Volume: 282.5
Hydrophobic surface: 477.548	Hydrophilic surface: 46.103

Pharmacophoric Properties
Hydrogen bond donors: 0	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.