MMsINC Database Search


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MMsINC code: MMs00267169

Type: Neutral
Formula: C₂₀H₁₉NO

SMILES:

O(CC)c1ccc(cc1)-c1cc-2n(c1)CCc1c-2cccc1

InChI:

InChI=1/C20H19NO/c1-2-22-18-9-7-15(8-10-18)17-13-20-19-6-4-3-5-16(19)11-12-21(20)14-17/h3-10,13-14H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0889 kcal/mol

Physical Properties
Molecular Weight: 289.378 g/mol	logS: -5.10513	SlogP: 5.04327	Reactive groups: 0

Topological Properties
Globularity: 0.00976126	Sterimol/B1: 2.9338	Sterimol/B2: 2.94084	Sterimol/B3: 4.56646
Sterimol/B4: 4.92705	Sterimol/L: 18.7746

Surface and Volume Properties
Accessible surface: 557.633	Positive charged surface: 344.017	Negative charged surface: 213.616	Volume: 300.25
Hydrophobic surface: 505.06	Hydrophilic surface: 52.573

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.