MMsINC Database Search


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MMsINC code: MMs03132080

Type: Neutral
Formula: C₁₈H₂₅N₃O₄

SMILES:

O=C1N(CC(=O)c2cc(n(CCOC)c2C)C)C(=O)NC12CCCC2

InChI:

InChI=1/C18H25N3O4/c1-12-10-14(13(2)20(12)8-9-25-3)15(22)11-21-16(23)18(19-17(21)24)6-4-5-7-18/h10H,4-9,11H2,1-3H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1067 kcal/mol

Physical Properties
Molecular Weight: 347.415 g/mol	logS: -2.19631	SlogP: 2.06504	Reactive groups: 0

Topological Properties
Globularity: 0.0609016	Sterimol/B1: 2.50702	Sterimol/B2: 2.66683	Sterimol/B3: 4.99122
Sterimol/B4: 7.26641	Sterimol/L: 18.4882

Surface and Volume Properties
Accessible surface: 620.355	Positive charged surface: 442.689	Negative charged surface: 177.666	Volume: 336.75
Hydrophobic surface: 490.175	Hydrophilic surface: 130.18

Pharmacophoric Properties
Hydrogen bond donors: 1	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.