MMsINC Database Search


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MMsINC code: MMs00966568

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂

SMILES:

Clc1cc(NC2N(C(=O)c3c2cccc3)c2ncc(cc2)C)c(OC)cc1

InChI:

InChI=1/C21H18ClN3O2/c1-13-7-10-19(23-12-13)25-20(15-5-3-4-6-16(15)21(25)26)24-17-11-14(22)8-9-18(17)27-2/h3-12,20,24H,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5448 kcal/mol

Physical Properties
Molecular Weight: 379.847 g/mol	logS: -4.84107	SlogP: 4.91862	Reactive groups: 0

Topological Properties
Globularity: 0.16779	Sterimol/B1: 4.71029	Sterimol/B2: 5.20443	Sterimol/B3: 5.33861
Sterimol/B4: 8.00436	Sterimol/L: 14.0627

Surface and Volume Properties
Accessible surface: 618.888	Positive charged surface: 357.996	Negative charged surface: 260.892	Volume: 351.25
Hydrophobic surface: 554.371	Hydrophilic surface: 64.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.