MMsINC Database Search


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

MMsINC code: MMs00047414

Type: Neutral
Formula: C₁₈H₂₄NO+

SMILES:

OC(C([N+](Cc1ccccc1)(C)C)C)c1ccccc1

InChI:

InChI=1/C18H24NO/c1-15(18(20)17-12-8-5-9-13-17)19(2,3)14-16-10-6-4-7-11-16/h4-13,15,18,20H,14H2,1-3H3/q+1/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.004 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -3.01852	SlogP: 3.747	Reactive groups: 0

Topological Properties
Globularity: 0.0713669	Sterimol/B1: 2.2575	Sterimol/B2: 2.38408	Sterimol/B3: 4.4966
Sterimol/B4: 5.37464	Sterimol/L: 16.3738

Surface and Volume Properties
Accessible surface: 496.756	Positive charged surface: 318.223	Negative charged surface: 178.533	Volume: 291.375
Hydrophobic surface: 427.495	Hydrophilic surface: 69.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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: no related molecules available.