MMsINC Database Search


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MMsINC code: MMs01132817

Type: Neutral
Formula: C₂₂H₂₃FN₄O₂

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)c1n(nc(c1)-c1ccc(OC)cc1)C

InChI:

InChI=1/C22H23FN4O2/c1-25-21(15-19(24-25)16-7-9-17(29-2)10-8-16)22(28)27-13-11-26(12-14-27)20-6-4-3-5-18(20)23/h3-10,15H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.296 kcal/mol

Physical Properties
Molecular Weight: 394.45 g/mol	logS: -4.51912	SlogP: 3.5564	Reactive groups: 0

Topological Properties
Globularity: 0.047026	Sterimol/B1: 1.969	Sterimol/B2: 3.68644	Sterimol/B3: 4.06808
Sterimol/B4: 11.1319	Sterimol/L: 16.436

Surface and Volume Properties
Accessible surface: 660.326	Positive charged surface: 448.823	Negative charged surface: 211.503	Volume: 373.625
Hydrophobic surface: 589.911	Hydrophilic surface: 70.415

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.