MMsINC Database Search


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MMsINC code: MMs03418322

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

O(C)c1cc(NCC(O)COCCO)c2ncccc2c1

InChI:

InChI=1/C15H20N2O4/c1-20-13-7-11-3-2-4-16-15(11)14(8-13)17-9-12(19)10-21-6-5-18/h2-4,7-8,12,17-19H,5-6,9-10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.46 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -1.55782	SlogP: 1.0251	Reactive groups: 0

Topological Properties
Globularity: 0.0223458	Sterimol/B1: 2.57259	Sterimol/B2: 2.99105	Sterimol/B3: 3.49315
Sterimol/B4: 9.1998	Sterimol/L: 16.8753

Surface and Volume Properties
Accessible surface: 573.883	Positive charged surface: 444.971	Negative charged surface: 123.376	Volume: 281.5
Hydrophobic surface: 436.353	Hydrophilic surface: 137.53

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.