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MMsINC code: MMs00428777

Type: Ionized
Formula: C₂₂H₃₀ClFN₂O₃+2

SMILES:

Clc1cc(F)ccc1COc1c(cccc1OC)C[NH2+]CCC[NH+]1CCOCC1

InChI:

InChI=1/C22H28ClFN2O3/c1-27-21-5-2-4-17(15-25-8-3-9-26-10-12-28-13-11-26)22(21)29-16-18-6-7-19(24)14-20(18)23/h2,4-7,14,25H,3,8-13,15-16H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9592 kcal/mol

Physical Properties
Molecular Weight: 424.944 g/mol	logS: -4.36567	SlogP: 1.9681	Reactive groups: 0

Topological Properties
Globularity: 0.10295	Sterimol/B1: 2.71264	Sterimol/B2: 3.36131	Sterimol/B3: 6.43633
Sterimol/B4: 7.17232	Sterimol/L: 16.8238

Surface and Volume Properties
Accessible surface: 639.072	Positive charged surface: 473.967	Negative charged surface: 165.105	Volume: 411.625
Hydrophobic surface: 577.879	Hydrophilic surface: 61.193

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs00428776
ASINEX-ZINC04999752