MMsINC Database Search


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

MMsINC code: MMs01850808

Type: Ionized
Formula: C₁₇H₁₈Cl₂N₃O+

SMILES:

Clc1cc(Cl)cnc1NC(=O)CC1[NH+](CCc2c1cccc2)C

InChI:

InChI=1/C17H17Cl2N3O/c1-22-7-6-11-4-2-3-5-13(11)15(22)9-16(23)21-17-14(19)8-12(18)10-20-17/h2-5,8,10,15H,6-7,9H2,1H3,(H,20,21,23)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2029 kcal/mol

Physical Properties
Molecular Weight: 351.257 g/mol	logS: -3.81586	SlogP: 2.62457	Reactive groups: 0

Topological Properties
Globularity: 0.237591	Sterimol/B1: 2.2515	Sterimol/B2: 3.73339	Sterimol/B3: 4.82406
Sterimol/B4: 8.93075	Sterimol/L: 14.3406

Surface and Volume Properties
Accessible surface: 578.078	Positive charged surface: 333.212	Negative charged surface: 244.866	Volume: 318.375
Hydrophobic surface: 513.102	Hydrophilic surface: 64.976

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:

MMs01850807
IBS-ZINC02397775