MMsINC Database Search


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MMsINC code: MMs01484622

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(=O)c1nc2c(cc1)cccc2)CC(=O)N1CCCCC1C

InChI:

InChI=1/C18H20N2O3/c1-13-6-4-5-11-20(13)17(21)12-23-18(22)16-10-9-14-7-2-3-8-15(14)19-16/h2-3,7-10,13H,4-6,11-12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.535 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.65601	SlogP: 2.7926	Reactive groups: 0

Topological Properties
Globularity: 0.0201789	Sterimol/B1: 2.34056	Sterimol/B2: 2.61919	Sterimol/B3: 3.55646
Sterimol/B4: 7.1572	Sterimol/L: 17.714

Surface and Volume Properties
Accessible surface: 574.348	Positive charged surface: 379.09	Negative charged surface: 189.578	Volume: 302.125
Hydrophobic surface: 471.312	Hydrophilic surface: 103.036

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.