MMsINC Database Search


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MMsINC code: MMs01030578

Type: Neutral
Formula: C₂₁H₁₈ClFN₄O₂

SMILES:

Clc1cc(NC(=O)CN2N=C(n3c(cc4cc(ccc34)C)C2=O)CC)ccc1F

InChI:

InChI=1/C21H18ClFN4O2/c1-3-19-25-26(11-20(28)24-14-5-6-16(23)15(22)10-14)21(29)18-9-13-8-12(2)4-7-17(13)27(18)19/h4-10H,3,11H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.424 kcal/mol

Physical Properties
Molecular Weight: 412.852 g/mol	logS: -6.21344	SlogP: 4.40832	Reactive groups: 0

Topological Properties
Globularity: 0.0841684	Sterimol/B1: 2.37809	Sterimol/B2: 4.42503	Sterimol/B3: 4.60052
Sterimol/B4: 8.25854	Sterimol/L: 20.0546

Surface and Volume Properties
Accessible surface: 668.507	Positive charged surface: 342.597	Negative charged surface: 319.948	Volume: 365.875
Hydrophobic surface: 549.388	Hydrophilic surface: 119.119

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.