MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03257231

Type: Ionized
Formula: C₁₈H₂₁N₂+

SMILES:

[NH2+](Cc1ccccc1)CCCn1c2c(cccc2)cc1

InChI:

InChI=1/C18H20N2/c1-2-7-16(8-3-1)15-19-12-6-13-20-14-11-17-9-4-5-10-18(17)20/h1-5,7-11,14,19H,6,12-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2886 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -3.28101	SlogP: 3.3278	Reactive groups: 0

Topological Properties
Globularity: 0.0697416	Sterimol/B1: 2.16424	Sterimol/B2: 3.84874	Sterimol/B3: 4.83419
Sterimol/B4: 5.48864	Sterimol/L: 16.7325

Surface and Volume Properties
Accessible surface: 559.729	Positive charged surface: 351.375	Negative charged surface: 203.08	Volume: 293.25
Hydrophobic surface: 510.87	Hydrophilic surface: 48.859

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

MMs03257230
PUBCHEM-ZINC05395068