MMsINC Database Search


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MMsINC code: MMs01032316

Type: Neutral
Formula: C₂₃H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)CN1C(=O)c2cccnc2N(Cc2ccc(cc2C)C)C1=O

InChI:

InChI=1/C23H20FN3O2/c1-15-5-8-18(16(2)12-15)14-26-21-20(4-3-11-25-21)22(28)27(23(26)29)13-17-6-9-19(24)10-7-17/h3-12H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6429 kcal/mol

Physical Properties
Molecular Weight: 389.43 g/mol	logS: -5.55766	SlogP: 5.15294	Reactive groups: 0

Topological Properties
Globularity: 0.156824	Sterimol/B1: 2.11999	Sterimol/B2: 4.21401	Sterimol/B3: 6.4809
Sterimol/B4: 7.85249	Sterimol/L: 16.7421

Surface and Volume Properties
Accessible surface: 641.729	Positive charged surface: 381.77	Negative charged surface: 259.959	Volume: 363.625
Hydrophobic surface: 580.459	Hydrophilic surface: 61.27

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.