MMsINC Database Search


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

MMsINC code: MMs01693807

Type: Ionized
Formula: C₁₈H₁₉ClN₅O+

SMILES:

Clc1cc(NC(=O)C[NH+]2CCN(CC2)c2ncccc2)c(cc1)C#N

InChI:

InChI=1/C18H18ClN5O/c19-15-5-4-14(12-20)16(11-15)22-18(25)13-23-7-9-24(10-8-23)17-3-1-2-6-21-17/h1-6,11H,7-10,13H2,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.367 kcal/mol

Physical Properties
Molecular Weight: 356.837 g/mol	logS: -3.4694	SlogP: 0.950284	Reactive groups: 0

Topological Properties
Globularity: 0.0630385	Sterimol/B1: 3.28301	Sterimol/B2: 3.61865	Sterimol/B3: 5.07696
Sterimol/B4: 6.09889	Sterimol/L: 18.7523

Surface and Volume Properties
Accessible surface: 625.832	Positive charged surface: 384.691	Negative charged surface: 241.141	Volume: 337.625
Hydrophobic surface: 477.805	Hydrophilic surface: 148.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01693806
ENAMINE-ZINC06653617