MMsINC Database Search


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MMsINC code: MMs01030956

Type: Neutral
Formula: C₂₁H₂₃FN₂O₂

SMILES:

Fc1ccccc1Cn1c2c(cccc2)c(CNCCCC)c1C(O)=O

InChI:

InChI=1/C21H23FN2O2/c1-2-3-12-23-13-17-16-9-5-7-11-19(16)24(20(17)21(25)26)14-15-8-4-6-10-18(15)22/h4-11,23H,2-3,12-14H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.06 kcal/mol

Physical Properties
Molecular Weight: 354.425 g/mol	logS: -4.53869	SlogP: 4.9494	Reactive groups: 0

Topological Properties
Globularity: 0.0570082	Sterimol/B1: 3.14811	Sterimol/B2: 3.96542	Sterimol/B3: 4.50412
Sterimol/B4: 6.98359	Sterimol/L: 18.11

Surface and Volume Properties
Accessible surface: 614.965	Positive charged surface: 398.422	Negative charged surface: 211.366	Volume: 348.125
Hydrophobic surface: 498.562	Hydrophilic surface: 116.403

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.