MMsINC Database Search


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MMsINC code: MMs03210114

Type: Neutral
Formula: C₁₈H₂₃NO₂

SMILES:

O(CCOc1ncccc1)c1ccc(cc1)CC(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4166 kcal/mol

Physical Properties
Molecular Weight: 285.387 g/mol	logS: -4.8679	SlogP: 4.12797	Reactive groups: 0

Topological Properties
Globularity: 0.0390623	Sterimol/B1: 2.12157	Sterimol/B2: 3.46144	Sterimol/B3: 3.68369
Sterimol/B4: 5.28341	Sterimol/L: 19.1705

Surface and Volume Properties
Accessible surface: 583.924	Positive charged surface: 401.418	Negative charged surface: 182.507	Volume: 301.5
Hydrophobic surface: 505.232	Hydrophilic surface: 78.692

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.