MMsINC Database Search


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MMsINC code: MMs01807033

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1NC(=O)c1cccnc1)-c1oc2c(n1)cc(cc2)C(C)C

InChI:

InChI=1/C22H18ClN3O2/c1-13(2)14-6-8-20-19(10-14)26-22(28-20)15-5-7-17(23)18(11-15)25-21(27)16-4-3-9-24-12-16/h3-13H,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.379 kcal/mol

Physical Properties
Molecular Weight: 391.858 g/mol	logS: -7.65105	SlogP: 5.9189	Reactive groups: 0

Topological Properties
Globularity: 0.0189836	Sterimol/B1: 2.40514	Sterimol/B2: 4.55365	Sterimol/B3: 4.82933
Sterimol/B4: 7.52125	Sterimol/L: 19.737

Surface and Volume Properties
Accessible surface: 660.733	Positive charged surface: 389.287	Negative charged surface: 271.446	Volume: 362.75
Hydrophobic surface: 536.491	Hydrophilic surface: 124.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.