MMsINC Database Search


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

MMsINC code: MMs03470492

Type: Ionized
Formula: C₂₄H₂₃ClN₃+

SMILES:

Clc1ccc(cc1)C([NH2+]Cc1ccc(cc1)-c1ccccc1)Cn1ccnc1

InChI:

InChI=1/C24H22ClN3/c25-23-12-10-22(11-13-23)24(17-28-15-14-26-18-28)27-16-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-15,18,24,27H,16-17H2/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8894 kcal/mol

Physical Properties
Molecular Weight: 388.922 g/mol	logS: -6.32213	SlogP: 5.3367	Reactive groups: 0

Topological Properties
Globularity: 0.0701092	Sterimol/B1: 3.27165	Sterimol/B2: 4.11197	Sterimol/B3: 5.36278
Sterimol/B4: 6.53621	Sterimol/L: 19.2335

Surface and Volume Properties
Accessible surface: 694.697	Positive charged surface: 400.281	Negative charged surface: 289.59	Volume: 393.375
Hydrophobic surface: 639.448	Hydrophilic surface: 55.249

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03470491
PUBCHEM-ZINC05974776