MMsINC Database Search


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

MMsINC code: MMs02067435

Type: Ionized
Formula: C₂₂H₂₃ClN₅O+

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc(ccc1)-c1nnc(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C22H22ClN5O/c1-27-10-12-28(13-11-27)21-9-8-20(25-26-21)16-4-3-7-19(15-16)24-22(29)17-5-2-6-18(23)14-17/h2-9,14-15H,10-13H2,1H3,(H,24,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.101 kcal/mol

Physical Properties
Molecular Weight: 408.913 g/mol	logS: -5.48003	SlogP: 2.384	Reactive groups: 0

Topological Properties
Globularity: 0.032067	Sterimol/B1: 2.98173	Sterimol/B2: 3.2271	Sterimol/B3: 4.60158
Sterimol/B4: 8.34057	Sterimol/L: 21.0406

Surface and Volume Properties
Accessible surface: 711.411	Positive charged surface: 435.323	Negative charged surface: 270.805	Volume: 393.375
Hydrophobic surface: 572.369	Hydrophilic surface: 139.042

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:

MMs02067434
IFLAB-ZINC04939856