MMsINC Database Search


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MMsINC code: MMs00998555

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

Clc1ccc(NC(=O)COc2cccc(C)c2C)cc1-c1oc2cccnc2n1

InChI:

InChI=1/C22H18ClN3O3/c1-13-5-3-6-18(14(13)2)28-12-20(27)25-15-8-9-17(23)16(11-15)22-26-21-19(29-22)7-4-10-24-21/h3-11H,12H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.314 kcal/mol

Physical Properties
Molecular Weight: 407.857 g/mol	logS: -8.56752	SlogP: 5.17754	Reactive groups: 0

Topological Properties
Globularity: 0.0195419	Sterimol/B1: 3.08147	Sterimol/B2: 3.52685	Sterimol/B3: 3.88685
Sterimol/B4: 8.7474	Sterimol/L: 18.8311

Surface and Volume Properties
Accessible surface: 680.322	Positive charged surface: 396.903	Negative charged surface: 283.418	Volume: 369.5
Hydrophobic surface: 578.044	Hydrophilic surface: 102.278

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.