MMsINC Database Search


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

MMsINC code: MMs00818613

Type: Ionized
Formula: C₂₀H₂₇N₂O+

SMILES:

Oc1ccc(cc1)CCC([NH+]1CCN(CC1)c1ccccc1)C

InChI:

InChI=1/C20H26N2O/c1-17(7-8-18-9-11-20(23)12-10-18)21-13-15-22(16-14-21)19-5-3-2-4-6-19/h2-6,9-12,17,23H,7-8,13-16H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0852 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -3.33103	SlogP: 2.11837	Reactive groups: 0

Topological Properties
Globularity: 0.050293	Sterimol/B1: 2.17376	Sterimol/B2: 2.35581	Sterimol/B3: 5.2403
Sterimol/B4: 7.57638	Sterimol/L: 19.0505

Surface and Volume Properties
Accessible surface: 600.735	Positive charged surface: 407.116	Negative charged surface: 193.619	Volume: 339.625
Hydrophobic surface: 513.121	Hydrophilic surface: 87.614

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:

MMs00818612
CHEMBRIDGE-ZINC04981328