MMsINC Database Search


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MMsINC code: MMs03042821

Type: Neutral
Formula: C₂₀H₂₁FN₂O₂

SMILES:

Fc1cc(ccc1)-c1[nH]c2c(c1CCCCN)c(ccc2C)C(O)=O

InChI:

InChI=1/C20H21FN2O2/c1-12-8-9-16(20(24)25)17-15(7-2-3-10-22)19(23-18(12)17)13-5-4-6-14(21)11-13/h4-6,8-9,11,23H,2-3,7,10,22H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8965 kcal/mol

Physical Properties
Molecular Weight: 340.398 g/mol	logS: -4.62474	SlogP: 4.26199	Reactive groups: 0

Topological Properties
Globularity: 0.132232	Sterimol/B1: 2.61067	Sterimol/B2: 4.73801	Sterimol/B3: 6.21443
Sterimol/B4: 6.48512	Sterimol/L: 14.4591

Surface and Volume Properties
Accessible surface: 587.817	Positive charged surface: 368.289	Negative charged surface: 215.517	Volume: 327.375
Hydrophobic surface: 440.379	Hydrophilic surface: 147.438

Pharmacophoric Properties
Hydrogen bond donors: 4	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.