MMsINC Database Search


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MMsINC code: MMs01051782

Type: Neutral
Formula: C₂₂H₂₃ClN₄O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2[nH]nc(c2)-c2ccc(cc2C)C)ccc1

InChI:

InChI=1/C22H23ClN4O/c1-15-6-7-19(16(2)12-15)20-14-21(25-24-20)22(28)27-10-8-26(9-11-27)18-5-3-4-17(23)13-18/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)=179.308 kcal/mol

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

Topological Properties
Globularity: 0.0662159	Sterimol/B1: 3.51121	Sterimol/B2: 4.54732	Sterimol/B3: 5.22322
Sterimol/B4: 5.34024	Sterimol/L: 20.131

Surface and Volume Properties
Accessible surface: 668.115	Positive charged surface: 383.302	Negative charged surface: 284.814	Volume: 372.875
Hydrophobic surface: 584.304	Hydrophilic surface: 83.811

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.