MMsINC Database Search


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MMsINC code: MMs00843279

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NC1CCCCC1)CCc1ccc(cc1)C

InChI:

InChI=1/C20H28N2O2/c1-15-7-9-16(10-8-15)11-12-22-14-17(13-19(22)23)20(24)21-18-5-3-2-4-6-18/h7-10,17-18H,2-6,11-14H2,1H3,(H,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7968 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -3.39136	SlogP: 2.83489	Reactive groups: 0

Topological Properties
Globularity: 0.0271644	Sterimol/B1: 3.21417	Sterimol/B2: 3.48029	Sterimol/B3: 3.70953
Sterimol/B4: 5.75457	Sterimol/L: 20.7177

Surface and Volume Properties
Accessible surface: 640.507	Positive charged surface: 448.861	Negative charged surface: 191.646	Volume: 344
Hydrophobic surface: 567.685	Hydrophilic surface: 72.822

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.