MMsINC Database Search


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

MMsINC code: MMs00908438

Type: Ionized
Formula: C₁₈H₂₃Cl₂N₄O+

SMILES:

Clc1cc(NC(=O)N(C(C)c2ccncc2)CC[NH+](C)C)ccc1Cl

InChI:

InChI=1/C18H22Cl2N4O/c1-13(14-6-8-21-9-7-14)24(11-10-23(2)3)18(25)22-15-4-5-16(19)17(20)12-15/h4-9,12-13H,10-11H2,1-3H3,(H,22,25)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2196 kcal/mol

Physical Properties
Molecular Weight: 382.315 g/mol	logS: -3.50125	SlogP: 3.2235	Reactive groups: 0

Topological Properties
Globularity: 0.190465	Sterimol/B1: 2.18501	Sterimol/B2: 4.77809	Sterimol/B3: 6.43897
Sterimol/B4: 7.23214	Sterimol/L: 17.0575

Surface and Volume Properties
Accessible surface: 645.852	Positive charged surface: 400.711	Negative charged surface: 245.141	Volume: 363.5
Hydrophobic surface: 533.594	Hydrophilic surface: 112.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00908437
CHEMDIV-ZINC03049969