MMsINC Database Search


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

MMsINC code: MMs02943828

Type: Ionized
Formula: C₁₅H₂₃N₂O+

SMILES:

O=C(NCc1ccccc1)C[NH+]1CCCCCC1

InChI:

InChI=1/C15H22N2O/c18-15(13-17-10-6-1-2-7-11-17)16-12-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-13H2,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0696 kcal/mol

Physical Properties
Molecular Weight: 247.362 g/mol	logS: -2.36043	SlogP: 1.0281	Reactive groups: 0

Topological Properties
Globularity: 0.0603169	Sterimol/B1: 2.52509	Sterimol/B2: 4.03429	Sterimol/B3: 4.09074
Sterimol/B4: 4.42558	Sterimol/L: 16.4654

Surface and Volume Properties
Accessible surface: 521.02	Positive charged surface: 386.273	Negative charged surface: 134.746	Volume: 271.25
Hydrophobic surface: 458.908	Hydrophilic surface: 62.112

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02943827
PUBCHEM-ZINC02860666