MMsINC Database Search


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MMsINC code: MMs00927750

Type: Neutral
Formula: C₂₂H₁₈ClN₃

SMILES:

Clc1cc(Nc2nc(nc3c2cccc3)-c2ccc(cc2)C)ccc1C

InChI:

InChI=1/C22H18ClN3/c1-14-7-10-16(11-8-14)21-25-20-6-4-3-5-18(20)22(26-21)24-17-12-9-15(2)19(23)13-17/h3-13H,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0525 kcal/mol

Physical Properties
Molecular Weight: 359.86 g/mol	logS: -8.12034	SlogP: 6.31064	Reactive groups: 0

Topological Properties
Globularity: 0.0281538	Sterimol/B1: 3.09297	Sterimol/B2: 3.26947	Sterimol/B3: 4.30082
Sterimol/B4: 10.5289	Sterimol/L: 15.1382

Surface and Volume Properties
Accessible surface: 611.555	Positive charged surface: 313.6	Negative charged surface: 287.727	Volume: 347.125
Hydrophobic surface: 571.235	Hydrophilic surface: 40.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.