MMsINC Database Search


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MMsINC code: MMs02305674

Type: Neutral
Formula: C₁₇H₂₂N+

SMILES:

[NH2+](C(Cc1ccccc1)c1ccccc1)CCC

InChI:

InChI=1/C17H21N/c1-2-13-18-17(16-11-7-4-8-12-16)14-15-9-5-3-6-10-15/h3-12,17-18H,2,13-14H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2847 kcal/mol

Physical Properties
Molecular Weight: 240.37 g/mol	logS: -3.45934	SlogP: 3.03927	Reactive groups: 0

Topological Properties
Globularity: 0.157283	Sterimol/B1: 2.36216	Sterimol/B2: 3.6128	Sterimol/B3: 3.82426
Sterimol/B4: 8.7179	Sterimol/L: 14.4692

Surface and Volume Properties
Accessible surface: 514.514	Positive charged surface: 329.437	Negative charged surface: 185.076	Volume: 277.375
Hydrophobic surface: 473.889	Hydrophilic surface: 40.625

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Ions/Tautomers related molecules

MMs02305675
NCID-ZINC01669609