MMsINC Database Search


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MMsINC code: MMs01745337

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(C)c1cccc(-c2nc(N(CCO)C)c3c(n2)cccc3)c1O

InChI:

InChI=1/C18H19N3O3/c1-21(10-11-22)18-12-6-3-4-8-14(12)19-17(20-18)13-7-5-9-15(24-2)16(13)23/h3-9,22-23H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.177 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -4.54464	SlogP: 2.4395	Reactive groups: 0

Topological Properties
Globularity: 0.0348854	Sterimol/B1: 2.16976	Sterimol/B2: 4.49661	Sterimol/B3: 4.50748
Sterimol/B4: 7.58883	Sterimol/L: 15.7492

Surface and Volume Properties
Accessible surface: 573.523	Positive charged surface: 420.482	Negative charged surface: 142.967	Volume: 309.75
Hydrophobic surface: 463.105	Hydrophilic surface: 110.418

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.