MMsINC Database Search


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MMsINC code: MMs01539759

Type: Neutral
Formula: C₂₀H₂₇N₃O₃

SMILES:

O=C1N(CC(=O)N(Cc2ccc(cc2)C)C)C(=O)NC12CCC(CC2)C

InChI:

InChI=1/C20H27N3O3/c1-14-4-6-16(7-5-14)12-22(3)17(24)13-23-18(25)20(21-19(23)26)10-8-15(2)9-11-20/h4-7,15H,8-13H2,1-3H3,(H,21,26)/t15-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1203 kcal/mol

Physical Properties
Molecular Weight: 357.454 g/mol	logS: -4.32925	SlogP: 2.72052	Reactive groups: 0

Topological Properties
Globularity: 0.0620728	Sterimol/B1: 2.22876	Sterimol/B2: 2.92328	Sterimol/B3: 4.54389
Sterimol/B4: 8.78293	Sterimol/L: 17.2699

Surface and Volume Properties
Accessible surface: 629.534	Positive charged surface: 432.958	Negative charged surface: 196.575	Volume: 356.875
Hydrophobic surface: 497.529	Hydrophilic surface: 132.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.