MMsINC Database Search


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

MMsINC code: MMs03336538

Type: Ionized
Formula: C₂₁H₂₇ClN₃O+

SMILES:

ClCC[NH+](CCCNc1c2c(nc3c1cccc3)c(OC)ccc2)CC

InChI:

InChI=1/C21H26ClN3O/c1-3-25(15-12-22)14-7-13-23-20-16-8-4-5-10-18(16)24-21-17(20)9-6-11-19(21)26-2/h4-6,8-11H,3,7,12-15H2,1-2H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.441 kcal/mol

Physical Properties
Molecular Weight: 372.92 g/mol	logS: -4.8347	SlogP: 3.3422	Reactive groups: 1

Topological Properties
Globularity: 0.0384246	Sterimol/B1: 2.40477	Sterimol/B2: 4.78835	Sterimol/B3: 5.72165
Sterimol/B4: 6.83655	Sterimol/L: 17.8539

Surface and Volume Properties
Accessible surface: 677.32	Positive charged surface: 454.116	Negative charged surface: 214.231	Volume: 379.75
Hydrophobic surface: 523.283	Hydrophilic surface: 154.037

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03336537
PUBCHEM-ZINC05650315