MMsINC Database Search


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

MMsINC code: MMs01689997

Type: Ionized
Formula: C₁₈H₂₂ClN₄O+

SMILES:

Clc1cccc(NC(=O)C[NH+]2CCN(CC2)c2ncccc2)c1C

InChI:

InChI=1/C18H21ClN4O/c1-14-15(19)5-4-6-16(14)21-18(24)13-22-9-11-23(12-10-22)17-7-2-3-8-20-17/h2-8H,9-13H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2863 kcal/mol

Physical Properties
Molecular Weight: 345.854 g/mol	logS: -3.27894	SlogP: 1.38702	Reactive groups: 0

Topological Properties
Globularity: 0.0548997	Sterimol/B1: 2.14715	Sterimol/B2: 2.48503	Sterimol/B3: 4.92263
Sterimol/B4: 6.51485	Sterimol/L: 19.8827

Surface and Volume Properties
Accessible surface: 610.744	Positive charged surface: 401.305	Negative charged surface: 209.439	Volume: 335.75
Hydrophobic surface: 539.334	Hydrophilic surface: 71.41

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:

MMs01689996
ENAMINE-ZINC06648383