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MMsINC code: MMs00445446

Type: Neutral
Formula: C₁₇H₂₁N₃+2

SMILES:

[nH+]1c2N3C(c4c(Cc2ccc1)cccc4)C[NH+](CC3)C

InChI:

InChI=1/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/p+2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.296 kcal/mol

Physical Properties
Molecular Weight: 267.376 g/mol	logS: -2.28869	SlogP: 0.57637	Reactive groups: 0

Topological Properties
Globularity: 0.20617	Sterimol/B1: 2.92186	Sterimol/B2: 4.51868	Sterimol/B3: 5.43838
Sterimol/B4: 6.04925	Sterimol/L: 12.2944

Surface and Volume Properties
Accessible surface: 492.538	Positive charged surface: 389.688	Negative charged surface: 102.85	Volume: 281.5
Hydrophobic surface: 403.096	Hydrophilic surface: 89.442

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00445447
AURORAFEINCHEMIE-ZINC00000509