MMsINC Database Search


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MMsINC code: MMs02096730

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

O1C(CN(CC1C)C(=O)Nc1cc2OCCOc2cc1)C

InChI:

InChI=1/C15H20N2O4/c1-10-8-17(9-11(2)21-10)15(18)16-12-3-4-13-14(7-12)20-6-5-19-13/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,16,18)/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4513 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -2.5177	SlogP: 2.0989	Reactive groups: 0

Topological Properties
Globularity: 0.038688	Sterimol/B1: 2.45653	Sterimol/B2: 2.71524	Sterimol/B3: 3.96286
Sterimol/B4: 6.81648	Sterimol/L: 16.5979

Surface and Volume Properties
Accessible surface: 537.714	Positive charged surface: 402.32	Negative charged surface: 135.394	Volume: 275
Hydrophobic surface: 430.828	Hydrophilic surface: 106.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.