MMsINC Database Search


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MMsINC code: MMs02756034

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3263 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.24693	SlogP: 3.79007	Reactive groups: 0

Topological Properties
Globularity: 0.0495867	Sterimol/B1: 2.48202	Sterimol/B2: 3.36537	Sterimol/B3: 3.88001
Sterimol/B4: 6.66442	Sterimol/L: 17.7672

Surface and Volume Properties
Accessible surface: 574.285	Positive charged surface: 389.675	Negative charged surface: 184.61	Volume: 318.875
Hydrophobic surface: 531.525	Hydrophilic surface: 42.76

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.