MMsINC Database Search


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MMsINC code: MMs01001837

Type: Neutral
Formula: C₁₇H₂₃N₃+2

SMILES:

[nH+]1c2c(CCC2)c(N2CC[NH+](CC2)C)c2c1cccc2

InChI:

InChI=1/C17H21N3/c1-19-9-11-20(12-10-19)17-13-5-2-3-7-15(13)18-16-8-4-6-14(16)17/h2-3,5,7H,4,6,8-12H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.002 kcal/mol

Physical Properties
Molecular Weight: 269.392 g/mol	logS: -2.47237	SlogP: 0.47724	Reactive groups: 0

Topological Properties
Globularity: 0.100669	Sterimol/B1: 3.43972	Sterimol/B2: 3.65362	Sterimol/B3: 5.39426
Sterimol/B4: 6.55998	Sterimol/L: 13.1515

Surface and Volume Properties
Accessible surface: 503.027	Positive charged surface: 408.856	Negative charged surface: 90.5707	Volume: 287.25
Hydrophobic surface: 417.746	Hydrophilic surface: 85.281

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

MMs01001838
CHEMDIV-ZINC06724286