MMsINC Database Search


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MMsINC code: MMs02875592

Type: Ionized
Formula: C₁₇H₂₁N₂+

SMILES:

[NH2+]=C(N)c1ccc(cc1)-c1ccccc1CCCC

InChI:

InChI=1/C17H20N2/c1-2-3-6-13-7-4-5-8-16(13)14-9-11-15(12-10-14)17(18)19/h4-5,7-12H,2-3,6H2,1H3,(H3,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3249 kcal/mol

Physical Properties
Molecular Weight: 253.369 g/mol	logS: -6.25933	SlogP: 2.16057	Reactive groups: 0

Topological Properties
Globularity: 0.130395	Sterimol/B1: 2.49289	Sterimol/B2: 2.7786	Sterimol/B3: 4.26342
Sterimol/B4: 9.99001	Sterimol/L: 13.6843

Surface and Volume Properties
Accessible surface: 538.201	Positive charged surface: 377.349	Negative charged surface: 160.32	Volume: 279.875
Hydrophobic surface: 390.951	Hydrophilic surface: 147.25

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

search links for this molecule:

Parent related molecule:

MMs02875591
PUBCHEM-ZINC02136707