MMsINC Database Search


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MMsINC code: MMs01028740

Type: Neutral
Formula: C₂₁H₁₈ClN₃O

SMILES:

Clc1cc(ccc1)-c1nc(nc-2c1COc1c-2cccc1)N1CCCC1

InChI:

InChI=1/C21H18ClN3O/c22-15-7-5-6-14(12-15)19-17-13-26-18-9-2-1-8-16(18)20(17)24-21(23-19)25-10-3-4-11-25/h1-2,5-9,12H,3-4,10-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.768 kcal/mol

Physical Properties
Molecular Weight: 363.848 g/mol	logS: -7.0667	SlogP: 5.223	Reactive groups: 0

Topological Properties
Globularity: 0.0703774	Sterimol/B1: 3.3722	Sterimol/B2: 3.78692	Sterimol/B3: 4.61282
Sterimol/B4: 8.94718	Sterimol/L: 14.4409

Surface and Volume Properties
Accessible surface: 599.971	Positive charged surface: 348.046	Negative charged surface: 244.069	Volume: 339
Hydrophobic surface: 539.99	Hydrophilic surface: 59.981

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.