MMsINC Database Search


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MMsINC code: MMs03010860

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C(=O)Cn1c2c(nc1)cccc2)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C18H17N3O3/c1-13-6-8-14(9-7-13)20-17(22)11-24-18(23)10-21-12-19-15-4-2-3-5-16(15)21/h2-9,12H,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6757 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.57711	SlogP: 2.79302	Reactive groups: 1

Topological Properties
Globularity: 0.0381873	Sterimol/B1: 3.12984	Sterimol/B2: 3.9318	Sterimol/B3: 3.997
Sterimol/B4: 5.16031	Sterimol/L: 19.8441

Surface and Volume Properties
Accessible surface: 605.225	Positive charged surface: 378.019	Negative charged surface: 227.206	Volume: 308.75
Hydrophobic surface: 496.446	Hydrophilic surface: 108.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.