MMsINC Database Search


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MMsINC code: MMs01190647

Type: Neutral
Formula: C₂₅H₂₈FN₃O

SMILES:

Fc1ccc(cc1)Cn1c(C(=O)N2CCN(CC2)c2ccccc2C)c(cc1C)C

InChI:

InChI=1/C25H28FN3O/c1-18-6-4-5-7-23(18)27-12-14-28(15-13-27)25(30)24-19(2)16-20(3)29(24)17-21-8-10-22(26)11-9-21/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)=144.91 kcal/mol

Physical Properties
Molecular Weight: 405.517 g/mol	logS: -4.48297	SlogP: 4.82956	Reactive groups: 0

Topological Properties
Globularity: 0.110503	Sterimol/B1: 2.4201	Sterimol/B2: 2.96082	Sterimol/B3: 5.97169
Sterimol/B4: 7.38979	Sterimol/L: 18.5127

Surface and Volume Properties
Accessible surface: 668.758	Positive charged surface: 411.864	Negative charged surface: 256.894	Volume: 410.375
Hydrophobic surface: 633.666	Hydrophilic surface: 35.092

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.