MMsINC Database Search


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MMsINC code: MMs01153218

Type: Neutral
Formula: C₂₀H₂₅FN₄O₂

SMILES:

Fc1ccc(cc1)CN(C(=O)c1nccnc1)CCC(=O)NCCCCC

InChI:

InChI=1/C20H25FN4O2/c1-2-3-4-10-24-19(26)9-13-25(15-16-5-7-17(21)8-6-16)20(27)18-14-22-11-12-23-18/h5-8,11-12,14H,2-4,9-10,13,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9798 kcal/mol

Physical Properties
Molecular Weight: 372.444 g/mol	logS: -2.73845	SlogP: 3.221	Reactive groups: 0

Topological Properties
Globularity: 0.0454659	Sterimol/B1: 3.03206	Sterimol/B2: 4.13415	Sterimol/B3: 4.44302
Sterimol/B4: 7.71385	Sterimol/L: 19.9614

Surface and Volume Properties
Accessible surface: 662.995	Positive charged surface: 472.348	Negative charged surface: 190.646	Volume: 366.625
Hydrophobic surface: 547.628	Hydrophilic surface: 115.367

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.