MMsINC Database Search


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MMsINC code: MMs01192477

Type: Neutral
Formula: C₂₃H₂₇FN₂O₂

SMILES:

Fc1cc(ccc1)Cn1c2c(cc1C(=O)NCCCCC)c(OCC)ccc2

InChI:

InChI=1/C23H27FN2O2/c1-3-5-6-13-25-23(27)21-15-19-20(11-8-12-22(19)28-4-2)26(21)16-17-9-7-10-18(24)14-17/h7-12,14-15H,3-6,13,16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.763 kcal/mol

Physical Properties
Molecular Weight: 382.479 g/mol	logS: -5.86773	SlogP: 5.4138	Reactive groups: 0

Topological Properties
Globularity: 0.0637175	Sterimol/B1: 3.84416	Sterimol/B2: 4.04347	Sterimol/B3: 6.90997
Sterimol/B4: 7.95648	Sterimol/L: 17.7609

Surface and Volume Properties
Accessible surface: 701.438	Positive charged surface: 455.1	Negative charged surface: 240.648	Volume: 384.125
Hydrophobic surface: 607.305	Hydrophilic surface: 94.133

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

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Ions/Tautomers related molecules: no related molecules available.