MMsINC Database Search


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MMsINC code: MMs00334415

Type: Ionized
Formula: C₁₅H₁₇Cl₂N₂O+

SMILES:

Clc1cc(Cl)cc(C[NH2+]Cc2ccncc2)c1OCC

InChI:

InChI=1/C15H16Cl2N2O/c1-2-20-15-12(7-13(16)8-14(15)17)10-19-9-11-3-5-18-6-4-11/h3-8,19H,2,9-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6394 kcal/mol

Physical Properties
Molecular Weight: 312.22 g/mol	logS: -3.45692	SlogP: 3.5835	Reactive groups: 0

Topological Properties
Globularity: 0.129185	Sterimol/B1: 2.39671	Sterimol/B2: 2.78789	Sterimol/B3: 5.11831
Sterimol/B4: 8.08603	Sterimol/L: 14.3917

Surface and Volume Properties
Accessible surface: 534.111	Positive charged surface: 305.988	Negative charged surface: 228.124	Volume: 291.5
Hydrophobic surface: 467.82	Hydrophilic surface: 66.291

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00334414
ASINEX-ZINC04413632