MMsINC Database Search


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MMsINC code: MMs01563525

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C(C)c1cc(NCC(=O)Nc2c(cccc2CC)CC)ccc1

InChI:

InChI=1/C20H24N2O2/c1-4-15-8-6-9-16(5-2)20(15)22-19(24)13-21-18-11-7-10-17(12-18)14(3)23/h6-12,21H,4-5,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.753 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -4.84142	SlogP: 4.06454	Reactive groups: 0

Topological Properties
Globularity: 0.0599031	Sterimol/B1: 2.48823	Sterimol/B2: 3.37186	Sterimol/B3: 4.15791
Sterimol/B4: 9.10678	Sterimol/L: 18.0212

Surface and Volume Properties
Accessible surface: 613.502	Positive charged surface: 377.431	Negative charged surface: 236.07	Volume: 335
Hydrophobic surface: 484.793	Hydrophilic surface: 128.709

Pharmacophoric Properties
Hydrogen bond donors: 2	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.