MMsINC Database Search


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MMsINC code: MMs02922468

Type: Neutral
Formula: C₁₉H₂₇N₃O₃

SMILES:

O=C1NC(C(C(OCCC)=O)C(N1)=C)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C19H27N3O3/c1-5-12-25-18(23)16-13(4)20-19(24)21-17(16)14-8-10-15(11-9-14)22(6-2)7-3/h8-11,16-17H,4-7,12H2,1-3H3,(H2,20,21,24)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3279 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -3.35831	SlogP: 3.0653	Reactive groups: 1

Topological Properties
Globularity: 0.0823942	Sterimol/B1: 2.79129	Sterimol/B2: 3.88367	Sterimol/B3: 5.03369
Sterimol/B4: 6.34001	Sterimol/L: 18.2394

Surface and Volume Properties
Accessible surface: 639.41	Positive charged surface: 442.909	Negative charged surface: 196.501	Volume: 349
Hydrophobic surface: 417.245	Hydrophilic surface: 222.165

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