MMsINC Database Search


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

MMsINC code: MMs02310630

Type: Ionized
Formula: C₁₈H₂₄NO+

SMILES:

OC(Cc1ccccc1)(CC[NH+](C)C)c1ccccc1

InChI:

InChI=1/C18H23NO/c1-19(2)14-13-18(20,17-11-7-4-8-12-17)15-16-9-5-3-6-10-16/h3-12,20H,13-15H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4602 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -3.06054	SlogP: 1.96297	Reactive groups: 0

Topological Properties
Globularity: 0.119853	Sterimol/B1: 3.29088	Sterimol/B2: 4.08746	Sterimol/B3: 4.92251
Sterimol/B4: 6.03695	Sterimol/L: 15.016

Surface and Volume Properties
Accessible surface: 541.612	Positive charged surface: 387.533	Negative charged surface: 154.079	Volume: 301.25
Hydrophobic surface: 468.061	Hydrophilic surface: 73.551

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

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:

MMs02310629
NCID-ZINC01675298