MMsINC Database Search


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MMsINC code: MMs00907388

Type: Neutral
Formula: C₂₃H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)CCNC(=O)c1cc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C23H18ClN3O/c24-18-9-7-16(8-10-18)11-13-26-23(28)20-14-22(17-4-3-12-25-15-17)27-21-6-2-1-5-19(20)21/h1-10,12,14-15H,11,13H2,(H,26,28)

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: 387.87 g/mol	logS: -5.82025	SlogP: 4.92267	Reactive groups: 0

Topological Properties
Globularity: 0.0304234	Sterimol/B1: 2.50698	Sterimol/B2: 3.58917	Sterimol/B3: 3.6865
Sterimol/B4: 11.3397	Sterimol/L: 19.3138

Surface and Volume Properties
Accessible surface: 665.082	Positive charged surface: 357.703	Negative charged surface: 296.308	Volume: 367.875
Hydrophobic surface: 597.991	Hydrophilic surface: 67.091

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.