MMsINC Database Search


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MMsINC code: MMs01030947

Type: Neutral
Formula: C₂₂H₂₅FN₂O₂

SMILES:

Fc1ccccc1Cn1c2c(cccc2)c(CNCCC(C)C)c1C(O)=O

InChI:

InChI=1/C22H25FN2O2/c1-15(2)11-12-24-13-18-17-8-4-6-10-20(17)25(21(18)22(26)27)14-16-7-3-5-9-19(16)23/h3-10,15,24H,11-14H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9263 kcal/mol

Physical Properties
Molecular Weight: 368.452 g/mol	logS: -5.05391	SlogP: 5.1954	Reactive groups: 0

Topological Properties
Globularity: 0.0541665	Sterimol/B1: 2.94365	Sterimol/B2: 4.15434	Sterimol/B3: 5.3096
Sterimol/B4: 6.37287	Sterimol/L: 17.998

Surface and Volume Properties
Accessible surface: 643.519	Positive charged surface: 407.143	Negative charged surface: 230.3	Volume: 366.125
Hydrophobic surface: 507.528	Hydrophilic surface: 135.991

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