MMsINC Database Search


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MMsINC code: MMs02298104

Type: Neutral
Formula: C₁₈H₁₈N₃+

SMILES:

[nH+]1c-2c(CCCNc3c-2cccc3)c(N)c2c1cccc2

InChI:

InChI=1/C18H17N3/c19-17-12-6-1-4-10-16(12)21-18-13-7-2-3-9-15(13)20-11-5-8-14(17)18/h1-4,6-7,9-10,20H,5,8,11H2,(H2,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3514 kcal/mol

Physical Properties
Molecular Weight: 276.363 g/mol	logS: -4.24719	SlogP: 3.26117	Reactive groups: 0

Topological Properties
Globularity: 0.100577	Sterimol/B1: 3.26629	Sterimol/B2: 3.55298	Sterimol/B3: 4.31039
Sterimol/B4: 5.82716	Sterimol/L: 13.9658

Surface and Volume Properties
Accessible surface: 489.479	Positive charged surface: 332.226	Negative charged surface: 152.133	Volume: 280.625
Hydrophobic surface: 401.476	Hydrophilic surface: 88.003

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

MMs02298105
NCID-ZINC01660917