MMsINC Database Search


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MMsINC code: MMs00887440

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

Clc1ccc(NC(=O)c2ccc(OCCC)cc2)cc1-c1oc2cccnc2n1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.006 kcal/mol

Physical Properties
Molecular Weight: 407.857 g/mol	logS: -8.43567	SlogP: 5.5843	Reactive groups: 0

Topological Properties
Globularity: 0.0155989	Sterimol/B1: 2.52065	Sterimol/B2: 4.30225	Sterimol/B3: 5.49338
Sterimol/B4: 6.45464	Sterimol/L: 22.344

Surface and Volume Properties
Accessible surface: 690.259	Positive charged surface: 403.981	Negative charged surface: 286.278	Volume: 371.875
Hydrophobic surface: 569.242	Hydrophilic surface: 121.017

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.