MMsINC Database Search


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MMsINC code: MMs00868626

Type: Neutral
Formula: C₁₇H₂₂N₃+

SMILES:

[NH2+](CCCCc1c2c([nH]c3c2cccc3)c(nc1)C)C

InChI:

InChI=1/C17H21N3/c1-12-17-16(14-8-3-4-9-15(14)20-17)13(11-19-12)7-5-6-10-18-2/h3-4,8-9,11,18,20H,5-7,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8466 kcal/mol

Physical Properties
Molecular Weight: 268.384 g/mol	logS: -2.75783	SlogP: 2.54039	Reactive groups: 0

Topological Properties
Globularity: 0.0542449	Sterimol/B1: 2.57498	Sterimol/B2: 2.59684	Sterimol/B3: 4.11156
Sterimol/B4: 9.14674	Sterimol/L: 15.6438

Surface and Volume Properties
Accessible surface: 550.877	Positive charged surface: 404.118	Negative charged surface: 136.655	Volume: 287.75
Hydrophobic surface: 458.044	Hydrophilic surface: 92.833

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

MMs00868627
CHEMDIV-ZINC01803196