MMsINC Database Search


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

MMsINC code: MMs00734347

Type: Ionized
Formula: C₁₈H₂₄NO+

SMILES:

O(CC(C)C)c1ccccc1C[NH2+]Cc1ccccc1

InChI:

InChI=1/C18H23NO/c1-15(2)14-20-18-11-7-6-10-17(18)13-19-12-16-8-4-3-5-9-16/h3-11,15,19H,12-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2239 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -3.65002	SlogP: 3.5178	Reactive groups: 0

Topological Properties
Globularity: 0.115406	Sterimol/B1: 1.969	Sterimol/B2: 3.03531	Sterimol/B3: 4.23255
Sterimol/B4: 8.88513	Sterimol/L: 14.3142

Surface and Volume Properties
Accessible surface: 530.604	Positive charged surface: 364.482	Negative charged surface: 166.122	Volume: 304
Hydrophobic surface: 480.096	Hydrophilic surface: 50.508

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:

MMs00734346
CHEMBRIDGE-ZINC02881970