MMsINC Database Search


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MMsINC code: MMs03678893

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O1CCN(CC1)C(=O)C(NC(=O)c1cc2c(cc1)cccc2)CO

InChI:

InChI=1/C18H20N2O4/c21-12-16(18(23)20-7-9-24-10-8-20)19-17(22)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11,16,21H,7-10,12H2,(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3662 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.56441	SlogP: 0.7893	Reactive groups: 0

Topological Properties
Globularity: 0.0472853	Sterimol/B1: 3.27104	Sterimol/B2: 3.74298	Sterimol/B3: 4.41914
Sterimol/B4: 4.95894	Sterimol/L: 17.9818

Surface and Volume Properties
Accessible surface: 567.249	Positive charged surface: 378.379	Negative charged surface: 179.711	Volume: 309
Hydrophobic surface: 448.735	Hydrophilic surface: 118.514

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.