MMsINC Database Search


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

MMsINC code: MMs03059075

Type: Ionized
Formula: C₂₃H₂₄ClN₂O+

SMILES:

Clc1ccc(cc1)C([NH+]1CCNCC1)c1cc(Oc2ccccc2)ccc1

InChI:

InChI=1/C23H23ClN2O/c24-20-11-9-18(10-12-20)23(26-15-13-25-14-16-26)19-5-4-8-22(17-19)27-21-6-2-1-3-7-21/h1-12,17,23,25H,13-16H2/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.274 kcal/mol

Physical Properties
Molecular Weight: 379.911 g/mol	logS: -5.43262	SlogP: 3.8053	Reactive groups: 0

Topological Properties
Globularity: 0.0965948	Sterimol/B1: 3.48045	Sterimol/B2: 4.96999	Sterimol/B3: 5.95745
Sterimol/B4: 7.83254	Sterimol/L: 16.9622

Surface and Volume Properties
Accessible surface: 665.278	Positive charged surface: 406.204	Negative charged surface: 259.074	Volume: 382.75
Hydrophobic surface: 624.034	Hydrophilic surface: 41.244

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:

MMs03059074
PUBCHEM-ZINC03727185