MMsINC Database Search


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MMsINC code: MMs00843062

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O=C1N(C(CC1)C(=O)NCCc1ccc(cc1)C)C1CCCCC1

InChI:

InChI=1/C20H28N2O2/c1-15-7-9-16(10-8-15)13-14-21-20(24)18-11-12-19(23)22(18)17-5-3-2-4-6-17/h7-10,17-18H,2-6,11-14H2,1H3,(H,21,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0787 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -3.83665	SlogP: 2.97739	Reactive groups: 0

Topological Properties
Globularity: 0.0626275	Sterimol/B1: 3.01167	Sterimol/B2: 3.69924	Sterimol/B3: 4.25523
Sterimol/B4: 6.99555	Sterimol/L: 17.4366

Surface and Volume Properties
Accessible surface: 621.997	Positive charged surface: 442.953	Negative charged surface: 179.045	Volume: 342.375
Hydrophobic surface: 571.224	Hydrophilic surface: 50.773

Pharmacophoric Properties
Hydrogen bond donors: 1	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.