MMsINC Database Search


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MMsINC code: MMs00428297

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O1CCN(CC1)C(=O)CCc1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C15H19N3O2/c1-11-2-3-12-13(10-11)17-14(16-12)4-5-15(19)18-6-8-20-9-7-18/h2-3,10H,4-9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0374 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -2.38533	SlogP: 1.66269	Reactive groups: 0

Topological Properties
Globularity: 0.0492016	Sterimol/B1: 2.64725	Sterimol/B2: 2.848	Sterimol/B3: 3.82509
Sterimol/B4: 5.52489	Sterimol/L: 16.9278

Surface and Volume Properties
Accessible surface: 536.088	Positive charged surface: 396.188	Negative charged surface: 139.899	Volume: 268.875
Hydrophobic surface: 446.517	Hydrophilic surface: 89.571

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.