MMsINC Database Search


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MMsINC code: MMs01177792

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O1CCCC1C(=O)N(Cc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C20H23NO2/c22-20(19-12-7-15-23-19)21(16-18-10-5-2-6-11-18)14-13-17-8-3-1-4-9-17/h1-6,8-11,19H,7,12-16H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6576 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -3.94941	SlogP: 3.70327	Reactive groups: 0

Topological Properties
Globularity: 0.0992361	Sterimol/B1: 2.58892	Sterimol/B2: 3.14085	Sterimol/B3: 4.24948
Sterimol/B4: 10.073	Sterimol/L: 14.2938

Surface and Volume Properties
Accessible surface: 568.294	Positive charged surface: 353.398	Negative charged surface: 214.895	Volume: 321.25
Hydrophobic surface: 524.277	Hydrophilic surface: 44.017

Pharmacophoric Properties
Hydrogen bond donors: 0	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.