MMsINC Database Search


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MMsINC code: MMs00634886

Type: Neutral
Formula: C₁₈H₂₃NO₂

SMILES:

O(CC)c1ccc(cc1OC)CNc1ccc(cc1C)C

InChI:

InChI=1/C18H23NO2/c1-5-21-17-9-7-15(11-18(17)20-4)12-19-16-8-6-13(2)10-14(16)3/h6-11,19H,5,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1916 kcal/mol

Physical Properties
Molecular Weight: 285.387 g/mol	logS: -4.0116	SlogP: 4.58924	Reactive groups: 0

Topological Properties
Globularity: 0.0808254	Sterimol/B1: 2.44135	Sterimol/B2: 4.03668	Sterimol/B3: 4.12521
Sterimol/B4: 6.95171	Sterimol/L: 18.0176

Surface and Volume Properties
Accessible surface: 591.627	Positive charged surface: 416.346	Negative charged surface: 175.281	Volume: 305.25
Hydrophobic surface: 545.648	Hydrophilic surface: 45.979

Pharmacophoric Properties
Hydrogen bond donors: 1	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.