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MMsINC code: MMs00403138

Type: Neutral
Formula: C₂₁H₂₅FN₄O₂

SMILES:

Fc1ccccc1NC(=O)CN1CCC(NC(=O)Nc2ccc(cc2)C)CC1

InChI:

InChI=1/C21H25FN4O2/c1-15-6-8-16(9-7-15)23-21(28)24-17-10-12-26(13-11-17)14-20(27)25-19-5-3-2-4-18(19)22/h2-9,17H,10-14H2,1H3,(H,25,27)(H2,23,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3251 kcal/mol

Physical Properties
Molecular Weight: 384.455 g/mol	logS: -4.64379	SlogP: 3.35872	Reactive groups: 0

Topological Properties
Globularity: 0.049083	Sterimol/B1: 2.87226	Sterimol/B2: 3.04284	Sterimol/B3: 4.94344
Sterimol/B4: 7.45174	Sterimol/L: 21.0317

Surface and Volume Properties
Accessible surface: 697.49	Positive charged surface: 460.648	Negative charged surface: 236.842	Volume: 368.375
Hydrophobic surface: 604.048	Hydrophilic surface: 93.442

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00403139
ASINEX-ZINC04909625