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MMsINC code: MMs02129284

Type: Neutral
Formula: C₁₅H₂₁N₃+2

SMILES:

[NH2+]1CCc2c([nH]c3c2cccc3)C12[NH+](CCC2)C

InChI:

InChI=1/C15H19N3/c1-18-10-4-8-15(18)14-12(7-9-16-15)11-5-2-3-6-13(11)17-14/h2-3,5-6,16-17H,4,7-10H2,1H3/p+2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.734 kcal/mol

Physical Properties
Molecular Weight: 243.354 g/mol	logS: -2.20952	SlogP: 0.06017	Reactive groups: 0

Topological Properties
Globularity: 0.161714	Sterimol/B1: 2.24406	Sterimol/B2: 4.59052	Sterimol/B3: 4.75616
Sterimol/B4: 6.09024	Sterimol/L: 12.9402

Surface and Volume Properties
Accessible surface: 459.229	Positive charged surface: 354.983	Negative charged surface: 99.4329	Volume: 254.625
Hydrophobic surface: 388.224	Hydrophilic surface: 71.005

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

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

MMs02129285
MAYBRIDGE-ZINC00083530