MMsINC Database Search


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MMsINC code: MMs01669095

Type: Neutral
Formula: C₁₈H₂₃N₃O₅

SMILES:

O=C1N(CC(OCC(=O)Nc2ccc(cc2)C(C)C)=O)C(=O)NC1(C)C

InChI:

InChI=1/C18H23N3O5/c1-11(2)12-5-7-13(8-6-12)19-14(22)10-26-15(23)9-21-16(24)18(3,4)20-17(21)25/h5-8,11H,9-10H2,1-4H3,(H,19,22)(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.349 kcal/mol

Physical Properties
Molecular Weight: 361.398 g/mol	logS: -4.59787	SlogP: 1.6221	Reactive groups: 1

Topological Properties
Globularity: 0.0300783	Sterimol/B1: 2.48907	Sterimol/B2: 3.6063	Sterimol/B3: 3.7433
Sterimol/B4: 5.52119	Sterimol/L: 21.3382

Surface and Volume Properties
Accessible surface: 650.406	Positive charged surface: 419.798	Negative charged surface: 230.608	Volume: 338.875
Hydrophobic surface: 394.134	Hydrophilic surface: 256.272

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.