MMsINC Database Search


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

MMsINC code: MMs02874945

Type: Ionized
Formula: C₁₇H₂₂N+

SMILES:

[NH3+]Cc1ccc(cc1)-c1ccc(cc1)CCCC

InChI:

InChI=1/C17H21N/c1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17/h5-12H,2-4,13,18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5529 kcal/mol

Physical Properties
Molecular Weight: 240.37 g/mol	logS: -5.47137	SlogP: 3.70447	Reactive groups: 0

Topological Properties
Globularity: 0.0480046	Sterimol/B1: 2.53629	Sterimol/B2: 2.67621	Sterimol/B3: 4.75763
Sterimol/B4: 4.87319	Sterimol/L: 18.3481

Surface and Volume Properties
Accessible surface: 545.806	Positive charged surface: 388.08	Negative charged surface: 153.17	Volume: 274.875
Hydrophobic surface: 445.685	Hydrophilic surface: 100.121

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:

MMs02874944
PUBCHEM-ZINC02135627