MMsINC Database Search


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MMsINC code: MMs01190971

Type: Neutral
Formula: C₂₆H₃₀FN₃O

SMILES:

Fc1ccccc1Cn1c(C(=O)N2CCN(CC2)c2ccccc2C)c(C)c(C)c1C

InChI:

InChI=1/C26H30FN3O/c1-18-9-5-8-12-24(18)28-13-15-29(16-14-28)26(31)25-20(3)19(2)21(4)30(25)17-22-10-6-7-11-23(22)27/h5-12H,13-17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.18 kcal/mol

Physical Properties
Molecular Weight: 419.544 g/mol	logS: -4.64344	SlogP: 5.13798	Reactive groups: 0

Topological Properties
Globularity: 0.116653	Sterimol/B1: 2.89408	Sterimol/B2: 2.91054	Sterimol/B3: 5.70964
Sterimol/B4: 8.21229	Sterimol/L: 18.1595

Surface and Volume Properties
Accessible surface: 684.608	Positive charged surface: 433.605	Negative charged surface: 251.003	Volume: 425.125
Hydrophobic surface: 650.19	Hydrophilic surface: 34.418

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.