MMsINC Database Search


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MMsINC code: MMs01134431

Type: Neutral
Formula: C₂₄H₂₄FN₃O₃

SMILES:

Fc1ccc(cc1)CN(Cc1oc(cc1)C)C(=O)CN(C(=O)c1cccnc1)CC=C

InChI:

InChI=1/C24H24FN3O3/c1-3-13-27(24(30)20-5-4-12-26-14-20)17-23(29)28(16-22-11-6-18(2)31-22)15-19-7-9-21(25)10-8-19/h3-12,14H,1,13,15-17H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.288 kcal/mol

Physical Properties
Molecular Weight: 421.472 g/mol	logS: -4.62543	SlogP: 4.51212	Reactive groups: 0

Topological Properties
Globularity: 0.155481	Sterimol/B1: 2.32959	Sterimol/B2: 4.15334	Sterimol/B3: 5.76719
Sterimol/B4: 12.4311	Sterimol/L: 15.8404

Surface and Volume Properties
Accessible surface: 695.629	Positive charged surface: 397.998	Negative charged surface: 297.631	Volume: 402.75
Hydrophobic surface: 569.069	Hydrophilic surface: 126.56

Pharmacophoric Properties
Hydrogen bond donors: 0	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.