MMsINC Database Search


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MMsINC code: MMs02279204

Type: Neutral
Formula: C₁₆H₂₀N₃+

SMILES:

[NH+](CCCn1c2c(c3c1ccnc3)cccc2)(C)C

InChI:

InChI=1/C16H19N3/c1-18(2)10-5-11-19-15-7-4-3-6-13(15)14-12-17-9-8-16(14)19/h3-4,6-9,12H,5,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.023 kcal/mol

Physical Properties
Molecular Weight: 254.357 g/mol	logS: -2.2326	SlogP: 1.9905	Reactive groups: 0

Topological Properties
Globularity: 0.0763656	Sterimol/B1: 2.23882	Sterimol/B2: 4.70856	Sterimol/B3: 5.14353
Sterimol/B4: 6.76067	Sterimol/L: 13.6509

Surface and Volume Properties
Accessible surface: 507.85	Positive charged surface: 389.851	Negative charged surface: 107.957	Volume: 274
Hydrophobic surface: 430.373	Hydrophilic surface: 77.477

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02279205
NCID-ZINC01635460