MMsINC Database Search


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MMsINC code: MMs00059844

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(C)c1ccc(cc1)CC(=O)N1CCCc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0642 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.74637	SlogP: 3.21704	Reactive groups: 0

Topological Properties
Globularity: 0.0739242	Sterimol/B1: 2.29195	Sterimol/B2: 4.5896	Sterimol/B3: 4.99978
Sterimol/B4: 5.38245	Sterimol/L: 16.2787

Surface and Volume Properties
Accessible surface: 534.618	Positive charged surface: 368.613	Negative charged surface: 166.004	Volume: 285.75
Hydrophobic surface: 507.97	Hydrophilic surface: 26.648

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.