MMsINC Database Search


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MMsINC code: MMs02301763

Type: Neutral
Formula: C₁₅H₂₀N₃O+

SMILES:

O=C(Nc1cc2c([n+](C)c(cc2N)C)cc1)C(C)C

InChI:

InChI=1/C15H19N3O/c1-9(2)15(19)17-11-5-6-14-12(8-11)13(16)7-10(3)18(14)4/h5-9,16H,1-4H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9561 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -2.4903	SlogP: 2.50862	Reactive groups: 0

Topological Properties
Globularity: 0.0223171	Sterimol/B1: 2.71469	Sterimol/B2: 3.11004	Sterimol/B3: 4.0741
Sterimol/B4: 5.44071	Sterimol/L: 15.4971

Surface and Volume Properties
Accessible surface: 497.473	Positive charged surface: 350.329	Negative charged surface: 142.35	Volume: 264.625
Hydrophobic surface: 338.389	Hydrophilic surface: 159.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.