MMsINC Database Search


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MMsINC code: MMs00249355

Type: Neutral
Formula: C₁₉H₂₅N₃O₄

SMILES:

O(CC)c1cc2C=C(CN(CCO)C(=O)N3CCCC3)C(=O)Nc2cc1

InChI:

InChI=1/C19H25N3O4/c1-2-26-16-5-6-17-14(12-16)11-15(18(24)20-17)13-22(9-10-23)19(25)21-7-3-4-8-21/h5-6,11-12,23H,2-4,7-10,13H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.669 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -2.75402	SlogP: 1.9309	Reactive groups: 0

Topological Properties
Globularity: 0.0562549	Sterimol/B1: 3.18587	Sterimol/B2: 3.55433	Sterimol/B3: 3.71463
Sterimol/B4: 7.08817	Sterimol/L: 17.7798

Surface and Volume Properties
Accessible surface: 614.132	Positive charged surface: 463.091	Negative charged surface: 151.041	Volume: 343.375
Hydrophobic surface: 463.298	Hydrophilic surface: 150.834

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.