MMsINC Database Search


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MMsINC code: MMs01952287

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₃

SMILES:

Clc1ccccc1OCC(=O)NCc1ccc(cc1)-c1oc2cccnc2n1

InChI:

InChI=1/C21H16ClN3O3/c22-16-4-1-2-5-17(16)27-13-19(26)24-12-14-7-9-15(10-8-14)21-25-20-18(28-21)6-3-11-23-20/h1-11H,12-13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6134 kcal/mol

Physical Properties
Molecular Weight: 393.83 g/mol	logS: -7.87717	SlogP: 4.5048	Reactive groups: 0

Topological Properties
Globularity: 0.029865	Sterimol/B1: 2.54136	Sterimol/B2: 3.62438	Sterimol/B3: 3.82502
Sterimol/B4: 6.80708	Sterimol/L: 22.3685

Surface and Volume Properties
Accessible surface: 686.423	Positive charged surface: 383.381	Negative charged surface: 303.042	Volume: 358
Hydrophobic surface: 562.292	Hydrophilic surface: 124.131

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.