MMsINC Database Search


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MMsINC code: MMs01034277

Type: Neutral
Formula: C₂₃H₂₅FN₂O₃

SMILES:

Fc1ccc(cc1)CNCc1c(C(O)=O)c(n(Cc2cc(OC)ccc2)c1C)C

InChI:

InChI=1/C23H25FN2O3/c1-15-21(13-25-12-17-7-9-19(24)10-8-17)22(23(27)28)16(2)26(15)14-18-5-4-6-20(11-18)29-3/h4-11,25H,12-14H2,1-3H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8216 kcal/mol

Physical Properties
Molecular Weight: 396.462 g/mol	logS: -3.93995	SlogP: 5.08814	Reactive groups: 0

Topological Properties
Globularity: 0.0782889	Sterimol/B1: 3.50841	Sterimol/B2: 3.66999	Sterimol/B3: 4.59772
Sterimol/B4: 7.13796	Sterimol/L: 18.9638

Surface and Volume Properties
Accessible surface: 683.143	Positive charged surface: 419.527	Negative charged surface: 263.616	Volume: 386.375
Hydrophobic surface: 552.901	Hydrophilic surface: 130.242

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.