MMsINC Database Search


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MMsINC code: MMs02353280

Type: Neutral
Formula: C₁₆H₂₀N₃+

SMILES:

[nH+]1cccc(N)c1N1CCC(CC1)c1ccccc1

InChI:

InChI=1/C16H19N3/c17-15-7-4-10-18-16(15)19-11-8-14(9-12-19)13-5-2-1-3-6-13/h1-7,10,14H,8-9,11-12,17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4537 kcal/mol

Physical Properties
Molecular Weight: 254.357 g/mol	logS: -2.31821	SlogP: 2.4669	Reactive groups: 0

Topological Properties
Globularity: 0.0774792	Sterimol/B1: 2.86504	Sterimol/B2: 3.65244	Sterimol/B3: 4.08752
Sterimol/B4: 4.75917	Sterimol/L: 15.8731

Surface and Volume Properties
Accessible surface: 499.355	Positive charged surface: 361.906	Negative charged surface: 137.448	Volume: 270
Hydrophobic surface: 409.561	Hydrophilic surface: 89.794

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

MMs02353281
NCID-ZINC01730336