MMsINC Database Search


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MMsINC code: MMs01561967

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C(=O)c1cc2c3CCCCc3[nH]c2cc1)CC(=O)c1[nH]ccc1

InChI:

InChI=1/C19H18N2O3/c22-18(17-6-3-9-20-17)11-24-19(23)12-7-8-16-14(10-12)13-4-1-2-5-15(13)21-16/h3,6-10,20-21H,1-2,4-5,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9311 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.84071	SlogP: 3.41444	Reactive groups: 0

Topological Properties
Globularity: 0.00838812	Sterimol/B1: 2.94602	Sterimol/B2: 2.96176	Sterimol/B3: 4.15367
Sterimol/B4: 4.87586	Sterimol/L: 20.0242

Surface and Volume Properties
Accessible surface: 583.571	Positive charged surface: 366.246	Negative charged surface: 211.79	Volume: 308.875
Hydrophobic surface: 430.936	Hydrophilic surface: 152.635

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