MMsINC Database Search


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MMsINC code: MMs00852082

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O=C1N(C(CC)C)C(c2c1cccc2)C(=O)NC1CCCCCC1

InChI:

InChI=1/C20H28N2O2/c1-3-14(2)22-18(16-12-8-9-13-17(16)20(22)24)19(23)21-15-10-6-4-5-7-11-15/h8-9,12-15,18H,3-7,10-11H2,1-2H3,(H,21,23)/t14-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6485 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -4.56254	SlogP: 3.9165	Reactive groups: 0

Topological Properties
Globularity: 0.16469	Sterimol/B1: 2.22567	Sterimol/B2: 2.87975	Sterimol/B3: 6.07048
Sterimol/B4: 8.80041	Sterimol/L: 13.9283

Surface and Volume Properties
Accessible surface: 584.554	Positive charged surface: 404.811	Negative charged surface: 179.743	Volume: 339.25
Hydrophobic surface: 505.862	Hydrophilic surface: 78.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.