MMsINC Database Search


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MMsINC code: MMs02822636

Type: Neutral
Formula: C₁₈H₂₃NO₂

SMILES:

O(C)c1cc(O)ccc1CNC(Cc1ccccc1)(C)C

InChI:

InChI=1/C18H23NO2/c1-18(2,12-14-7-5-4-6-8-14)19-13-15-9-10-16(20)11-17(15)21-3/h4-11,19-20H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9895 kcal/mol

Physical Properties
Molecular Weight: 285.387 g/mol	logS: -3.2976	SlogP: 3.77807	Reactive groups: 0

Topological Properties
Globularity: 0.0541093	Sterimol/B1: 2.38097	Sterimol/B2: 4.32538	Sterimol/B3: 4.3669
Sterimol/B4: 5.35751	Sterimol/L: 16.9324

Surface and Volume Properties
Accessible surface: 550.817	Positive charged surface: 369.723	Negative charged surface: 181.093	Volume: 301.25
Hydrophobic surface: 451.304	Hydrophilic surface: 99.513

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02822637
PUBCHEM-ZINC01843591