MMsINC Database Search


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MMsINC code: MMs03154198

Type: Ionized
Formula: C₁₇H₂₀N₃+

SMILES:

[NH2+](Cc1c2c(ccc1)cccc2)CCCn1ccnc1

InChI:

InChI=1/C17H19N3/c1-2-8-17-15(5-1)6-3-7-16(17)13-18-9-4-11-20-12-10-19-14-20/h1-3,5-8,10,12,14,18H,4,9,11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7297 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -3.47321	SlogP: 2.7228	Reactive groups: 0

Topological Properties
Globularity: 0.0737036	Sterimol/B1: 2.54116	Sterimol/B2: 3.36276	Sterimol/B3: 3.97276
Sterimol/B4: 7.24057	Sterimol/L: 16.1489

Surface and Volume Properties
Accessible surface: 548.423	Positive charged surface: 379.955	Negative charged surface: 159.593	Volume: 287.125
Hydrophobic surface: 479.491	Hydrophilic surface: 68.932

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

search links for this molecule:

Parent related molecule:

MMs03154197
PUBCHEM-ZINC04679062