MMsINC Database Search


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MMsINC code: MMs02384289

Type: Neutral
Formula: C₁₅H₁₆N₃+

SMILES:

[N+](#N)c1ccc(N(Cc2ccccc2)CC)cc1

InChI:

InChI=1/C15H16N3/c1-2-18(12-13-6-4-3-5-7-13)15-10-8-14(17-16)9-11-15/h3-11H,2,12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2131 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -3.44802	SlogP: 4.46408	Reactive groups: 0

Topological Properties
Globularity: 0.126753	Sterimol/B1: 2.41228	Sterimol/B2: 3.21235	Sterimol/B3: 3.45555
Sterimol/B4: 8.29942	Sterimol/L: 13.6379

Surface and Volume Properties
Accessible surface: 477.864	Positive charged surface: 256.426	Negative charged surface: 221.438	Volume: 249.75
Hydrophobic surface: 374.403	Hydrophilic surface: 103.461

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: no related molecules available.