MMsINC Database Search


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MMsINC code: MMs01140552

Type: Neutral
Formula: C₂₃H₂₄FN₃O

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)NC1CCCCC1)-c1cc(ccc1)C

InChI:

InChI=1/C23H24FN3O/c1-16-6-5-9-20(14-16)27-22(23(28)25-19-7-3-2-4-8-19)15-21(26-27)17-10-12-18(24)13-11-17/h5-6,9-15,19H,2-4,7-8H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.519 kcal/mol

Physical Properties
Molecular Weight: 377.463 g/mol	logS: -6.47306	SlogP: 5.04932	Reactive groups: 0

Topological Properties
Globularity: 0.0665115	Sterimol/B1: 2.41326	Sterimol/B2: 2.76174	Sterimol/B3: 4.74507
Sterimol/B4: 12.3363	Sterimol/L: 16.8787

Surface and Volume Properties
Accessible surface: 668.584	Positive charged surface: 408.562	Negative charged surface: 260.021	Volume: 372.25
Hydrophobic surface: 629.115	Hydrophilic surface: 39.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.