MMsINC Database Search


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

MMsINC code: MMs01794446

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

Clc1ccc(cc1NC(=O)c1cc(OCCC)ccc1)-c1oc2cccnc2n1

InChI:

InChI=1/C22H18ClN3O3/c1-2-11-28-16-6-3-5-14(12-16)21(27)25-18-13-15(8-9-17(18)23)22-26-20-19(29-22)7-4-10-24-20/h3-10,12-13H,2,11H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.464 kcal/mol

Physical Properties
Molecular Weight: 407.857 g/mol	logS: -8.43567	SlogP: 5.5843	Reactive groups: 0

Topological Properties
Globularity: 0.0118227	Sterimol/B1: 2.76683	Sterimol/B2: 3.21146	Sterimol/B3: 4.19796
Sterimol/B4: 9.32306	Sterimol/L: 20.2874

Surface and Volume Properties
Accessible surface: 692.165	Positive charged surface: 398.001	Negative charged surface: 294.163	Volume: 368.375
Hydrophobic surface: 568.723	Hydrophilic surface: 123.442

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.