MMsINC Database Search


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MMsINC code: MMs00974092

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂

SMILES:

Clc1ccc(nc1)N1C(Nc2ccccc2OCC)c2c(cccc2)C1=O

InChI:

InChI=1/C21H18ClN3O2/c1-2-27-18-10-6-5-9-17(18)24-20-15-7-3-4-8-16(15)21(26)25(20)19-12-11-14(22)13-23-19/h3-13,20,24H,2H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.025 kcal/mol

Physical Properties
Molecular Weight: 379.847 g/mol	logS: -5.00781	SlogP: 5.0003	Reactive groups: 0

Topological Properties
Globularity: 0.328335	Sterimol/B1: 2.11221	Sterimol/B2: 2.78402	Sterimol/B3: 8.29239
Sterimol/B4: 10.4933	Sterimol/L: 13.1554

Surface and Volume Properties
Accessible surface: 622.078	Positive charged surface: 354.924	Negative charged surface: 267.154	Volume: 350.375
Hydrophobic surface: 533.918	Hydrophilic surface: 88.16

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.