MMsINC Database Search


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MMsINC code: MMs00889655

Type: Neutral
Formula: C₂₄H₂₈FN₃O₃

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)CN1c2cc(ccc2OCC1=O)C(C)(C)C

InChI:

InChI=1/C24H28FN3O3/c1-24(2,3)17-8-9-21-20(14-17)28(23(30)16-31-21)15-22(29)27-12-10-26(11-13-27)19-7-5-4-6-18(19)25/h4-9,14H,10-13,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.633 kcal/mol

Physical Properties
Molecular Weight: 425.504 g/mol	logS: -5.93193	SlogP: 3.1974	Reactive groups: 0

Topological Properties
Globularity: 0.077049	Sterimol/B1: 2.49927	Sterimol/B2: 3.3368	Sterimol/B3: 4.05442
Sterimol/B4: 9.82388	Sterimol/L: 17.0434

Surface and Volume Properties
Accessible surface: 685.721	Positive charged surface: 446.204	Negative charged surface: 239.517	Volume: 407.5
Hydrophobic surface: 552.281	Hydrophilic surface: 133.44

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.