MMsINC Database Search


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

MMsINC code: MMs01193626

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₃

SMILES:

Clc1cc(ccc1)CC(=O)NCc1nc2cc(ccc2n1C(C)C)C(O)=O

InChI:

InChI=1/C20H20ClN3O3/c1-12(2)24-17-7-6-14(20(26)27)10-16(17)23-18(24)11-22-19(25)9-13-4-3-5-15(21)8-13/h3-8,10,12H,9,11H2,1-2H3,(H,22,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0651 kcal/mol

Physical Properties
Molecular Weight: 385.851 g/mol	logS: -4.86402	SlogP: 4.18957	Reactive groups: 0

Topological Properties
Globularity: 0.0428372	Sterimol/B1: 2.51894	Sterimol/B2: 2.52736	Sterimol/B3: 4.52705
Sterimol/B4: 8.22175	Sterimol/L: 19.811

Surface and Volume Properties
Accessible surface: 661.473	Positive charged surface: 361.592	Negative charged surface: 299.881	Volume: 356.75
Hydrophobic surface: 454.279	Hydrophilic surface: 207.194

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01193627
COMGENEX-ZINC06722957