MMsINC Database Search


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MMsINC code: MMs01146036

Type: Neutral
Formula: C₂₄H₂₆FN₃O₂

SMILES:

Fc1ccccc1-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)N1CC(OC(C1)C)C

InChI:

InChI=1/C24H26FN3O2/c1-15-9-10-16(2)22(11-15)28-23(24(29)27-13-17(3)30-18(4)14-27)12-21(26-28)19-7-5-6-8-20(19)25/h5-12,17-18H,13-14H2,1-4H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.562 kcal/mol

Physical Properties
Molecular Weight: 407.489 g/mol	logS: -6.0023	SlogP: 4.54464	Reactive groups: 0

Topological Properties
Globularity: 0.104645	Sterimol/B1: 2.20601	Sterimol/B2: 3.26414	Sterimol/B3: 5.36619
Sterimol/B4: 10.5486	Sterimol/L: 16.0364

Surface and Volume Properties
Accessible surface: 684.668	Positive charged surface: 429.043	Negative charged surface: 255.625	Volume: 397.625
Hydrophobic surface: 599.519	Hydrophilic surface: 85.149

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.