MMsINC Database Search


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MMsINC code: MMs01139805

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

o1c2cc(n(c2cc1)CCCc1ccccc1)C(=O)NCC(C)C

InChI:

InChI=1/C20H24N2O2/c1-15(2)14-21-20(23)18-13-19-17(10-12-24-19)22(18)11-6-9-16-7-4-3-5-8-16/h3-5,7-8,10,12-13,15H,6,9,11,14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.905 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -4.19718	SlogP: 4.51927	Reactive groups: 0

Topological Properties
Globularity: 0.0906126	Sterimol/B1: 1.969	Sterimol/B2: 5.08324	Sterimol/B3: 5.1942
Sterimol/B4: 8.80558	Sterimol/L: 15.9212

Surface and Volume Properties
Accessible surface: 630.528	Positive charged surface: 387.758	Negative charged surface: 242.77	Volume: 338
Hydrophobic surface: 542.708	Hydrophilic surface: 87.82

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

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Ions/Tautomers related molecules: no related molecules available.