MMsINC Database Search


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MMsINC code: MMs01051773

Type: Neutral
Formula: C₂₂H₂₃ClN₄O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2[nH]nc(c2)-c2cc(C)c(cc2)C)ccc1

InChI:

InChI=1/C22H23ClN4O/c1-15-6-7-17(12-16(15)2)20-14-21(25-24-20)22(28)27-10-8-26(9-11-27)19-5-3-4-18(23)13-19/h3-7,12-14H,8-11H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.54 kcal/mol

Physical Properties
Molecular Weight: 394.906 g/mol	logS: -5.96188	SlogP: 4.30934	Reactive groups: 0

Topological Properties
Globularity: 0.0539309	Sterimol/B1: 3.79467	Sterimol/B2: 4.77499	Sterimol/B3: 5.20047
Sterimol/B4: 5.29264	Sterimol/L: 20.1175

Surface and Volume Properties
Accessible surface: 680.673	Positive charged surface: 383.208	Negative charged surface: 297.464	Volume: 374.625
Hydrophobic surface: 582.021	Hydrophilic surface: 98.652

Pharmacophoric Properties
Hydrogen bond donors: 2	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.