MMsINC Database Search


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

MMsINC code: MMs00080846

Type: Ionized
Formula: C₂₁H₂₉N₂O+

SMILES:

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

InChI:

InChI=1/C21H28N2O/c1-3-13-22(14-4-2)15-17(24)16-23-20-11-7-5-9-18(20)19-10-6-8-12-21(19)23/h5-12,17,24H,3-4,13-16H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6262 kcal/mol

Physical Properties
Molecular Weight: 325.476 g/mol	logS: -4.14439	SlogP: 3.1267	Reactive groups: 0

Topological Properties
Globularity: 0.0691143	Sterimol/B1: 3.53599	Sterimol/B2: 3.55995	Sterimol/B3: 3.62741
Sterimol/B4: 8.37411	Sterimol/L: 15.2247

Surface and Volume Properties
Accessible surface: 634.836	Positive charged surface: 424.061	Negative charged surface: 200.232	Volume: 354.5
Hydrophobic surface: 559.634	Hydrophilic surface: 75.202

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:

MMs00080845
ASINEX-ZINC00134439