MMsINC Database Search


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MMsINC code: MMs00998768

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

Oc1cc(ccc1C(CC(=O)N1CCCC1)c1ccccc1)C

InChI:

InChI=1/C20H23NO2/c1-15-9-10-17(19(22)13-15)18(16-7-3-2-4-8-16)14-20(23)21-11-5-6-12-21/h2-4,7-10,13,18,22H,5-6,11-12,14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8933 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -3.67522	SlogP: 3.84502	Reactive groups: 0

Topological Properties
Globularity: 0.153063	Sterimol/B1: 2.3664	Sterimol/B2: 3.6344	Sterimol/B3: 5.07854
Sterimol/B4: 8.85147	Sterimol/L: 15.5754

Surface and Volume Properties
Accessible surface: 585.399	Positive charged surface: 397.784	Negative charged surface: 187.615	Volume: 318.125
Hydrophobic surface: 524.85	Hydrophilic surface: 60.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.