MMsINC Database Search


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MMsINC code: MMs01032304

Type: Neutral
Formula: C₂₂H₁₇FN₄O₃

SMILES:

Fc1ccccc1NC(=O)CN1c2ncccc2C(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C22H17FN4O3/c23-17-10-4-5-11-18(17)25-19(28)14-26-20-16(9-6-12-24-20)21(29)27(22(26)30)13-15-7-2-1-3-8-15/h1-12H,13-14H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6279 kcal/mol

Physical Properties
Molecular Weight: 404.401 g/mol	logS: -4.83835	SlogP: 3.7082	Reactive groups: 0

Topological Properties
Globularity: 0.093814	Sterimol/B1: 2.81027	Sterimol/B2: 3.03973	Sterimol/B3: 5.24571
Sterimol/B4: 8.91991	Sterimol/L: 17.9431

Surface and Volume Properties
Accessible surface: 651.754	Positive charged surface: 383.771	Negative charged surface: 267.983	Volume: 361.875
Hydrophobic surface: 551.534	Hydrophilic surface: 100.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.