MMsINC Database Search


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MMsINC code: MMs03313337

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O(C)c1cccc(OC)c1C(=O)NCCCn1ccnc1

InChI:

InChI=1/C15H19N3O3/c1-20-12-5-3-6-13(21-2)14(12)15(19)17-7-4-9-18-10-8-16-11-18/h3,5-6,8,10-11H,4,7,9H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4245 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -2.12611	SlogP: 1.9868	Reactive groups: 0

Topological Properties
Globularity: 0.0644015	Sterimol/B1: 2.33352	Sterimol/B2: 3.55345	Sterimol/B3: 4.01689
Sterimol/B4: 9.53856	Sterimol/L: 15.8983

Surface and Volume Properties
Accessible surface: 574.424	Positive charged surface: 450.33	Negative charged surface: 124.094	Volume: 284.75
Hydrophobic surface: 485.503	Hydrophilic surface: 88.921

Pharmacophoric Properties
Hydrogen bond donors: 1	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.