MMsINC Database Search


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

MMsINC code: MMs02106359

Type: Neutral
Formula: C₂₂H₂₀ClN₃O

SMILES:

Clc1ncccc1-c1nc2cc(C)c(cc2n1Cc1cc(OC)ccc1)C

InChI:

InChI=1/C22H20ClN3O/c1-14-10-19-20(11-15(14)2)26(13-16-6-4-7-17(12-16)27-3)22(25-19)18-8-5-9-24-21(18)23/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.194 kcal/mol

Physical Properties
Molecular Weight: 377.875 g/mol	logS: -6.93778	SlogP: 5.69184	Reactive groups: 0

Topological Properties
Globularity: 0.134297	Sterimol/B1: 3.86745	Sterimol/B2: 4.0068	Sterimol/B3: 4.83165
Sterimol/B4: 9.29796	Sterimol/L: 14.571

Surface and Volume Properties
Accessible surface: 618.166	Positive charged surface: 374.896	Negative charged surface: 243.27	Volume: 359.625
Hydrophobic surface: 564.676	Hydrophilic surface: 53.49

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.