MMsINC Database Search


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MMsINC code: MMs02370140

Type: Neutral
Formula: C₁₅H₂₀N₃+

SMILES:

[NH2+]=C1N2C(=Nc3c1cccc3)CCCCCCC2

InChI:

InChI=1/C15H19N3/c16-15-12-8-5-6-9-13(12)17-14-10-4-2-1-3-7-11-18(14)15/h5-6,8-9,16H,1-4,7,10-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5316 kcal/mol

Physical Properties
Molecular Weight: 242.346 g/mol	logS: -3.92834	SlogP: 1.8921	Reactive groups: 0

Topological Properties
Globularity: 0.0962898	Sterimol/B1: 2.85979	Sterimol/B2: 3.28259	Sterimol/B3: 3.82797
Sterimol/B4: 5.83365	Sterimol/L: 13.1858

Surface and Volume Properties
Accessible surface: 452.099	Positive charged surface: 329.061	Negative charged surface: 123.038	Volume: 253
Hydrophobic surface: 391.107	Hydrophilic surface: 60.992

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs02370141
NCID-ZINC01767303