MMsINC Database Search


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MMsINC code: MMs01211047

Type: Neutral
Formula: C₂₄H₃₁FN₂O₃

SMILES:

Fc1ccccc1Cn1c(C(=O)N2CCC(CC2)C(OCC)=O)c(C)c(CC)c1C

InChI:

InChI=1/C24H31FN2O3/c1-5-20-16(3)22(27(17(20)4)15-19-9-7-8-10-21(19)25)23(28)26-13-11-18(12-14-26)24(29)30-6-2/h7-10,18H,5-6,11-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1047 kcal/mol

Physical Properties
Molecular Weight: 414.521 g/mol	logS: -4.17184	SlogP: 4.53641	Reactive groups: 0

Topological Properties
Globularity: 0.1291	Sterimol/B1: 2.5305	Sterimol/B2: 4.22269	Sterimol/B3: 4.79617
Sterimol/B4: 10.1374	Sterimol/L: 18.3525

Surface and Volume Properties
Accessible surface: 698.298	Positive charged surface: 477.901	Negative charged surface: 220.397	Volume: 414.75
Hydrophobic surface: 593.345	Hydrophilic surface: 104.953

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.