MMsINC Database Search


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MMsINC code: MMs01032857

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(C)c1ccc(cc1)CNCc1c2c([nH]c1C(O)=O)cccc2

InChI:

InChI=1/C18H18N2O3/c1-23-13-8-6-12(7-9-13)10-19-11-15-14-4-2-3-5-16(14)20-17(15)18(21)22/h2-9,19-20H,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4747 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.35588	SlogP: 3.6973	Reactive groups: 0

Topological Properties
Globularity: 0.0894561	Sterimol/B1: 2.19215	Sterimol/B2: 4.08984	Sterimol/B3: 5.11746
Sterimol/B4: 7.34385	Sterimol/L: 16.0215

Surface and Volume Properties
Accessible surface: 573.049	Positive charged surface: 367.396	Negative charged surface: 200.445	Volume: 299.25
Hydrophobic surface: 431.232	Hydrophilic surface: 141.817

Pharmacophoric Properties
Hydrogen bond donors: 4	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.