MMsINC Database Search


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MMsINC code: MMs02656321

Type: Neutral
Formula: C₁₈H₁₉FN₄O₂

SMILES:

Fc1ccc(cc1)CNC(=O)C1CCCN(C1)C(=O)c1nccnc1

InChI:

InChI=1/C18H19FN4O2/c19-15-5-3-13(4-6-15)10-22-17(24)14-2-1-9-23(12-14)18(25)16-11-20-7-8-21-16/h3-8,11,14H,1-2,9-10,12H2,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1875 kcal/mol

Physical Properties
Molecular Weight: 342.374 g/mol	logS: -1.60597	SlogP: 2.0507	Reactive groups: 0

Topological Properties
Globularity: 0.0535675	Sterimol/B1: 2.42938	Sterimol/B2: 4.24275	Sterimol/B3: 4.85234
Sterimol/B4: 5.50493	Sterimol/L: 17.4999

Surface and Volume Properties
Accessible surface: 591.161	Positive charged surface: 407.831	Negative charged surface: 183.33	Volume: 315.25
Hydrophobic surface: 490.548	Hydrophilic surface: 100.613

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.