MMsINC Database Search


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MMsINC code: MMs03672160

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1cc(-n2nc(cc2C(=O)NCCc2ccccc2)-c2n(ccc2)C)ccc1

InChI:

InChI=1/C23H21ClN4O/c1-27-14-6-11-21(27)20-16-22(28(26-20)19-10-5-9-18(24)15-19)23(29)25-13-12-17-7-3-2-4-8-17/h2-11,14-16H,12-13H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5808 kcal/mol

Physical Properties
Molecular Weight: 404.901 g/mol	logS: -5.10271	SlogP: 4.86287	Reactive groups: 0

Topological Properties
Globularity: 0.0464237	Sterimol/B1: 2.58312	Sterimol/B2: 3.81072	Sterimol/B3: 3.82096
Sterimol/B4: 11.7184	Sterimol/L: 18.7577

Surface and Volume Properties
Accessible surface: 707.077	Positive charged surface: 378.818	Negative charged surface: 328.259	Volume: 386.5
Hydrophobic surface: 634.387	Hydrophilic surface: 72.69

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.