MMsINC Database Search


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MMsINC code: MMs00397063

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₃

SMILES:

Clc1ccc(OCC(=O)Nc2cc(ccc2)-c2oc3cccnc3n2)cc1C

InChI:

InChI=1/C21H16ClN3O3/c1-13-10-16(7-8-17(13)22)27-12-19(26)24-15-5-2-4-14(11-15)21-25-20-18(28-21)6-3-9-23-20/h2-11H,12H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.942 kcal/mol

Physical Properties
Molecular Weight: 393.83 g/mol	logS: -8.0936	SlogP: 4.86912	Reactive groups: 0

Topological Properties
Globularity: 0.0143875	Sterimol/B1: 2.37716	Sterimol/B2: 3.49248	Sterimol/B3: 3.65819
Sterimol/B4: 9.10747	Sterimol/L: 20.1047

Surface and Volume Properties
Accessible surface: 665.964	Positive charged surface: 375.591	Negative charged surface: 290.374	Volume: 353.25
Hydrophobic surface: 549.571	Hydrophilic surface: 116.393

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.