MMsINC Database Search


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

MMsINC code: MMs02406435

Type: Ionized
Formula: C₁₆H₂₂NO+

SMILES:

O=C(\C=C/c1ccccc1)CC[NH+]1CCCCC1

InChI:

InChI=1/C16H21NO/c18-16(10-9-15-7-3-1-4-8-15)11-14-17-12-5-2-6-13-17/h1,3-4,7-10H,2,5-6,11-14H2/p+1/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5872 kcal/mol

Physical Properties
Molecular Weight: 244.358 g/mol	logS: -2.70518	SlogP: 1.7278	Reactive groups: 1

Topological Properties
Globularity: 0.106138	Sterimol/B1: 2.45509	Sterimol/B2: 3.71062	Sterimol/B3: 3.95879
Sterimol/B4: 6.55734	Sterimol/L: 15.0483

Surface and Volume Properties
Accessible surface: 525.568	Positive charged surface: 385.711	Negative charged surface: 139.857	Volume: 271.125
Hydrophobic surface: 484.119	Hydrophilic surface: 41.449

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:

MMs02406434
NCID-ZINC04792082