MMsINC Database Search


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MMsINC code: MMs02126216

Type: Neutral
Formula: C₁₇H₁₈N₃+

SMILES:

[nH+]1cc[nH]c1CN(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C17H17N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-12H,13-14H2,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7603 kcal/mol

Physical Properties
Molecular Weight: 264.352 g/mol	logS: -3.25974	SlogP: 3.5684	Reactive groups: 0

Topological Properties
Globularity: 0.180828	Sterimol/B1: 3.18559	Sterimol/B2: 4.29865	Sterimol/B3: 5.47061
Sterimol/B4: 5.626	Sterimol/L: 13.0774

Surface and Volume Properties
Accessible surface: 523.806	Positive charged surface: 371.661	Negative charged surface: 152.145	Volume: 279.875
Hydrophobic surface: 418.685	Hydrophilic surface: 105.121

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02126217
LOPAC-ZINC04475055