MMsINC Database Search


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MMsINC code: MMs00075665

Type: Neutral
Formula: C₁₈H₁₈N₃+

SMILES:

[nH+]1c2c(cccc2)c(N)c2CCN(c12)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.621 kcal/mol

Physical Properties
Molecular Weight: 276.363 g/mol	logS: -3.86035	SlogP: 3.06517	Reactive groups: 0

Topological Properties
Globularity: 0.128127	Sterimol/B1: 3.32748	Sterimol/B2: 4.17793	Sterimol/B3: 4.60585
Sterimol/B4: 7.1535	Sterimol/L: 12.0391

Surface and Volume Properties
Accessible surface: 508.621	Positive charged surface: 341.244	Negative charged surface: 161.844	Volume: 284
Hydrophobic surface: 435.204	Hydrophilic surface: 73.417

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00075666
ASINEX-ZINC00104249