MMsINC Database Search


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

MMsINC code: MMs00956423

Type: Ionized
Formula: C₂₁H₂₇ClFN₄O+

SMILES:

Clc1cc(N2CC[NH+](CC2)CCCNC(=O)Nc2ccc(F)cc2)c(cc1)C

InChI:

InChI=1/C21H26ClFN4O/c1-16-3-4-17(22)15-20(16)27-13-11-26(12-14-27)10-2-9-24-21(28)25-19-7-5-18(23)6-8-19/h3-8,15H,2,9-14H2,1H3,(H2,24,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.659 kcal/mol

Physical Properties
Molecular Weight: 405.925 g/mol	logS: -4.56379	SlogP: 2.70422	Reactive groups: 0

Topological Properties
Globularity: 0.0477879	Sterimol/B1: 2.58731	Sterimol/B2: 2.81166	Sterimol/B3: 5.10994
Sterimol/B4: 7.48836	Sterimol/L: 21.7059

Surface and Volume Properties
Accessible surface: 702.071	Positive charged surface: 441.997	Negative charged surface: 260.074	Volume: 393.875
Hydrophobic surface: 604.765	Hydrophilic surface: 97.306

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00956422
CHEMDIV-ZINC04791867