MMsINC Database Search


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MMsINC code: MMs00241147

Type: Neutral
Formula: C₂₁H₂₁FN₄O₂

SMILES:

Fc1cc(ccc1)C1(NC(=O)C)CCN(CC1)C(=O)Nc1ccc(cc1)C#N

InChI:

InChI=1/C21H21FN4O2/c1-15(27)25-21(17-3-2-4-18(22)13-17)9-11-26(12-10-21)20(28)24-19-7-5-16(14-23)6-8-19/h2-8,13H,9-12H2,1H3,(H,24,28)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5675 kcal/mol

Physical Properties
Molecular Weight: 380.423 g/mol	logS: -4.46832	SlogP: 3.66818	Reactive groups: 0

Topological Properties
Globularity: 0.0842896	Sterimol/B1: 1.969	Sterimol/B2: 2.38854	Sterimol/B3: 5.24639
Sterimol/B4: 8.98161	Sterimol/L: 19.4626

Surface and Volume Properties
Accessible surface: 633.72	Positive charged surface: 365.907	Negative charged surface: 267.813	Volume: 354.625
Hydrophobic surface: 494.632	Hydrophilic surface: 139.088

Pharmacophoric Properties
Hydrogen bond donors: 2	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.