MMsINC Database Search


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MMsINC code: MMs01502615

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2C)C)C(=O)C2C1CCCC2

InChI:

InChI=1/C18H22N2O3/c1-11-7-8-15(12(2)9-11)19-16(21)10-20-17(22)13-5-3-4-6-14(13)18(20)23/h7-9,13-14H,3-6,10H2,1-2H3,(H,19,21)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1974 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.91987	SlogP: 2.41714	Reactive groups: 0

Topological Properties
Globularity: 0.0638772	Sterimol/B1: 2.30676	Sterimol/B2: 3.73797	Sterimol/B3: 4.61875
Sterimol/B4: 6.63827	Sterimol/L: 16.8255

Surface and Volume Properties
Accessible surface: 578.896	Positive charged surface: 378.978	Negative charged surface: 199.918	Volume: 306.75
Hydrophobic surface: 473.311	Hydrophilic surface: 105.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.