MMsINC Database Search


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MMsINC code: MMs02564949

Type: Neutral
Formula: C₂₀H₃₂N₂O

SMILES:

O=C(NC1CCCCCCCCCCC1)Nc1ccc(cc1)C

InChI:

InChI=1/C20H32N2O/c1-17-13-15-19(16-14-17)22-20(23)21-18-11-9-7-5-3-2-4-6-8-10-12-18/h13-16,18H,2-12H2,1H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.653 kcal/mol

Physical Properties
Molecular Weight: 316.489 g/mol	logS: -6.46457	SlogP: 5.78982	Reactive groups: 0

Topological Properties
Globularity: 0.0896701	Sterimol/B1: 2.80616	Sterimol/B2: 3.90175	Sterimol/B3: 5.00686
Sterimol/B4: 5.98694	Sterimol/L: 17.7681

Surface and Volume Properties
Accessible surface: 611.2	Positive charged surface: 433.522	Negative charged surface: 177.678	Volume: 348.125
Hydrophobic surface: 560.216	Hydrophilic surface: 50.984

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.