MMsINC Database Search


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MMsINC code: MMs01136130

Type: Neutral
Formula: C₂₁H₂₄FN₃O

SMILES:

Fc1cc(ccc1)C(CC(=O)N(CC)CC)c1n2c(nc1)C=CC=C2C

InChI:

InChI=1/C21H24FN3O/c1-4-24(5-2)21(26)13-18(16-9-7-10-17(22)12-16)19-14-23-20-11-6-8-15(3)25(19)20/h6-12,14,18H,4-5,13H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3918 kcal/mol

Physical Properties
Molecular Weight: 353.441 g/mol	logS: -3.65019	SlogP: 4.3002	Reactive groups: 0

Topological Properties
Globularity: 0.268317	Sterimol/B1: 2.30996	Sterimol/B2: 3.00187	Sterimol/B3: 6.51556
Sterimol/B4: 7.57028	Sterimol/L: 14.8491

Surface and Volume Properties
Accessible surface: 598.472	Positive charged surface: 371.832	Negative charged surface: 226.639	Volume: 348.25
Hydrophobic surface: 521.072	Hydrophilic surface: 77.4

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.