MMsINC Database Search


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

MMsINC code: MMs00333981

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃

SMILES:

Clc1cc(NC(=O)c2oc3c(c2)cccc3)ccc1N1CCN(CC1)C(=O)C

InChI:

InChI=1/C21H20ClN3O3/c1-14(26)24-8-10-25(11-9-24)18-7-6-16(13-17(18)22)23-21(27)20-12-15-4-2-3-5-19(15)28-20/h2-7,12-13H,8-11H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.693 kcal/mol

Physical Properties
Molecular Weight: 397.862 g/mol	logS: -5.8376	SlogP: 4.007	Reactive groups: 0

Topological Properties
Globularity: 0.0303793	Sterimol/B1: 2.29668	Sterimol/B2: 4.02425	Sterimol/B3: 4.61508
Sterimol/B4: 5.31261	Sterimol/L: 21.972

Surface and Volume Properties
Accessible surface: 659.647	Positive charged surface: 390.101	Negative charged surface: 263.806	Volume: 363.25
Hydrophobic surface: 558.22	Hydrophilic surface: 101.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.