MMsINC Database Search


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MMsINC code: MMs02363948

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O1CCN(CC1)C(C(C(=O)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C20H23NO2/c1-16(20(22)18-10-6-3-7-11-18)19(17-8-4-2-5-9-17)21-12-14-23-15-13-21/h2-11,16,19H,12-15H2,1H3/t16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.182 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -3.73075	SlogP: 3.6744	Reactive groups: 0

Topological Properties
Globularity: 0.227688	Sterimol/B1: 2.20408	Sterimol/B2: 2.58067	Sterimol/B3: 5.40547
Sterimol/B4: 8.54387	Sterimol/L: 14.0694

Surface and Volume Properties
Accessible surface: 546.909	Positive charged surface: 358.607	Negative charged surface: 188.303	Volume: 317.25
Hydrophobic surface: 502.995	Hydrophilic surface: 43.914

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02363949
NCID-ZINC01754552