MMsINC Database Search


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MMsINC code: MMs01602073

Type: Neutral
Formula: C₂₁H₂₄FN₅O

SMILES:

Fc1ccc(cc1)C(NC(=O)C(n1nc(nn1)-c1ccc(cc1)C(C)C)C)C

InChI:

InChI=1/C21H24FN5O/c1-13(2)16-5-7-18(8-6-16)20-24-26-27(25-20)15(4)21(28)23-14(3)17-9-11-19(22)12-10-17/h5-15H,1-4H3,(H,23,28)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9497 kcal/mol

Physical Properties
Molecular Weight: 381.455 g/mol	logS: -6.30936	SlogP: 4.232	Reactive groups: 0

Topological Properties
Globularity: 0.0427855	Sterimol/B1: 2.81306	Sterimol/B2: 3.32447	Sterimol/B3: 4.59198
Sterimol/B4: 6.45002	Sterimol/L: 22.0249

Surface and Volume Properties
Accessible surface: 695.097	Positive charged surface: 396.729	Negative charged surface: 298.367	Volume: 372.125
Hydrophobic surface: 529.536	Hydrophilic surface: 165.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.