MMsINC Database Search


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MMsINC code: MMs01134459

Type: Neutral
Formula: C₁₈H₂₁FN₄O₂

SMILES:

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

InChI:

InChI=1/C18H21FN4O2/c1-2-8-22-17(24)7-11-23(13-14-3-5-15(19)6-4-14)18(25)16-12-20-9-10-21-16/h3-6,9-10,12H,2,7-8,11,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0382 kcal/mol

Physical Properties
Molecular Weight: 344.39 g/mol	logS: -1.70801	SlogP: 2.4408	Reactive groups: 0

Topological Properties
Globularity: 0.0674509	Sterimol/B1: 3.0713	Sterimol/B2: 3.65292	Sterimol/B3: 4.10951
Sterimol/B4: 8.09716	Sterimol/L: 17.4421

Surface and Volume Properties
Accessible surface: 601.241	Positive charged surface: 418.492	Negative charged surface: 182.75	Volume: 328.125
Hydrophobic surface: 485.875	Hydrophilic surface: 115.366

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.