MMsINC Database Search


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MMsINC code: MMs00258205

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Cn1c2c(nc1NCCO)cccc2

InChI:

InChI=1/C18H19N3O3/c1-24-14-8-6-13(7-9-14)17(23)12-21-16-5-3-2-4-15(16)20-18(21)19-10-11-22/h2-9,22H,10-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8144 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -4.04388	SlogP: 2.5984	Reactive groups: 0

Topological Properties
Globularity: 0.0752773	Sterimol/B1: 2.3294	Sterimol/B2: 4.95122	Sterimol/B3: 6.22863
Sterimol/B4: 6.8551	Sterimol/L: 16.5828

Surface and Volume Properties
Accessible surface: 600.971	Positive charged surface: 408.55	Negative charged surface: 192.42	Volume: 311.5
Hydrophobic surface: 478.79	Hydrophilic surface: 122.181

Pharmacophoric Properties
Hydrogen bond donors: 2	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.