MMsINC Database Search


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MMsINC code: MMs01519280

Type: Neutral
Formula: C₂₀H₂₇N₃O₃

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(C)C)C(=O)NC12CCCCCC2

InChI:

InChI=1/C20H27N3O3/c1-14(2)15-7-9-16(10-8-15)21-17(24)13-23-18(25)20(22-19(23)26)11-5-3-4-6-12-20/h7-10,14H,3-6,11-13H2,1-2H3,(H,21,24)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5163 kcal/mol

Physical Properties
Molecular Weight: 357.454 g/mol	logS: -5.52164	SlogP: 3.3933	Reactive groups: 0

Topological Properties
Globularity: 0.0435935	Sterimol/B1: 3.33437	Sterimol/B2: 4.29506	Sterimol/B3: 4.58922
Sterimol/B4: 4.8452	Sterimol/L: 19.1431

Surface and Volume Properties
Accessible surface: 627.691	Positive charged surface: 419.84	Negative charged surface: 207.851	Volume: 352.75
Hydrophobic surface: 466.821	Hydrophilic surface: 160.87

Pharmacophoric Properties
Hydrogen bond donors: 2	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.