MMsINC Database Search


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MMsINC code: MMs01190677

Type: Neutral
Formula: C₂₅H₂₈FN₃O

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)c1n(Cc2ccc(cc2)C)c(cc1C)C

InChI:

InChI=1/C25H28FN3O/c1-18-8-10-21(11-9-18)17-29-20(3)16-19(2)24(29)25(30)28-14-12-27(13-15-28)23-7-5-4-6-22(23)26/h4-11,16H,12-15,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.543 kcal/mol

Physical Properties
Molecular Weight: 405.517 g/mol	logS: -4.79642	SlogP: 4.82956	Reactive groups: 0

Topological Properties
Globularity: 0.0980235	Sterimol/B1: 2.29035	Sterimol/B2: 3.78082	Sterimol/B3: 4.78899
Sterimol/B4: 8.50336	Sterimol/L: 19.2464

Surface and Volume Properties
Accessible surface: 688.814	Positive charged surface: 426.097	Negative charged surface: 262.717	Volume: 407.125
Hydrophobic surface: 652.167	Hydrophilic surface: 36.647

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.