MMsINC Database Search


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MMsINC code: MMs01141977

Type: Neutral
Formula: C₂₃H₂₄FN₃O

SMILES:

Fc1ccc(cc1)Cn1cccc1CN(CC=C)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C23H24FN3O/c1-3-14-27(23(28)25-21-12-6-18(2)7-13-21)17-22-5-4-15-26(22)16-19-8-10-20(24)11-9-19/h3-13,15H,1,14,16-17H2,2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3634 kcal/mol

Physical Properties
Molecular Weight: 377.463 g/mol	logS: -4.61328	SlogP: 5.73682	Reactive groups: 0

Topological Properties
Globularity: 0.108106	Sterimol/B1: 3.60577	Sterimol/B2: 4.14893	Sterimol/B3: 5.30591
Sterimol/B4: 7.85385	Sterimol/L: 18.2373

Surface and Volume Properties
Accessible surface: 661.971	Positive charged surface: 363.92	Negative charged surface: 298.051	Volume: 381.375
Hydrophobic surface: 562.519	Hydrophilic surface: 99.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.