MMsINC Database Search


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MMsINC code: MMs01158951

Type: Neutral
Formula: C₂₀H₂₅FN₄O₃

SMILES:

Fc1ccc(cc1)CNC(=O)CCN(C(=O)c1nccnc1)CCCOCC

InChI:

InChI=1/C20H25FN4O3/c1-2-28-13-3-11-25(20(27)18-15-22-9-10-23-18)12-8-19(26)24-14-16-4-6-17(21)7-5-16/h4-7,9-10,15H,2-3,8,11-14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.468 kcal/mol

Physical Properties
Molecular Weight: 388.443 g/mol	logS: -1.85065	SlogP: 2.4574	Reactive groups: 0

Topological Properties
Globularity: 0.0433686	Sterimol/B1: 2.76302	Sterimol/B2: 3.46313	Sterimol/B3: 4.31891
Sterimol/B4: 9.23094	Sterimol/L: 20.5575

Surface and Volume Properties
Accessible surface: 703.849	Positive charged surface: 504.807	Negative charged surface: 199.042	Volume: 373.125
Hydrophobic surface: 579.383	Hydrophilic surface: 124.466

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.