MMsINC Database Search


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

MMsINC code: MMs02161533

Type: Ionized
Formula: C₂₀H₂₇N₂O+

SMILES:

OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+](CCCC)C

InChI:

InChI=1/C20H26N2O/c1-3-4-13-21(2)14-16(23)15-22-19-11-7-5-9-17(19)18-10-6-8-12-20(18)22/h5-12,16,23H,3-4,13-15H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.063 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -4.13063	SlogP: 2.7366	Reactive groups: 0

Topological Properties
Globularity: 0.189333	Sterimol/B1: 2.25918	Sterimol/B2: 4.70475	Sterimol/B3: 6.65127
Sterimol/B4: 6.77257	Sterimol/L: 14.6693

Surface and Volume Properties
Accessible surface: 601.408	Positive charged surface: 417.146	Negative charged surface: 173.907	Volume: 340.625
Hydrophobic surface: 533.246	Hydrophilic surface: 68.162

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:

MMs02161532
MAYBRIDGE-ZINC03138239