MMsINC Database Search


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

MMsINC code: MMs02918437

Type: Ionized
Formula: C₁₈H₂₃N₂O₂+

SMILES:

OCC[NH+](Cc1ccccc1)CCC(=O)Nc1ccccc1

InChI:

InChI=1/C18H22N2O2/c21-14-13-20(15-16-7-3-1-4-8-16)12-11-18(22)19-17-9-5-2-6-10-17/h1-10,21H,11-15H2,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1424 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -2.90775	SlogP: 1.359	Reactive groups: 0

Topological Properties
Globularity: 0.0704403	Sterimol/B1: 2.39169	Sterimol/B2: 3.87589	Sterimol/B3: 4.3147
Sterimol/B4: 6.69922	Sterimol/L: 18.1458

Surface and Volume Properties
Accessible surface: 592.524	Positive charged surface: 396.835	Negative charged surface: 195.688	Volume: 315.75
Hydrophobic surface: 499.537	Hydrophilic surface: 92.987

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

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:

MMs02918436
PUBCHEM-ZINC02760617