MMsINC Database Search


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MMsINC code: MMs02628106

Type: Neutral
Formula: C₂₀H₂₁FN₂O₂

SMILES:

Fc1ccccc1C(=O)NC1CCC(NC(=O)c2ccccc2)CC1

InChI:

InChI=1/C20H21FN2O2/c21-18-9-5-4-8-17(18)20(25)23-16-12-10-15(11-13-16)22-19(24)14-6-2-1-3-7-14/h1-9,15-16H,10-13H2,(H,22,24)(H,23,25)/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5284 kcal/mol

Physical Properties
Molecular Weight: 340.398 g/mol	logS: -4.72238	SlogP: 3.2967	Reactive groups: 0

Topological Properties
Globularity: 0.0765636	Sterimol/B1: 2.46011	Sterimol/B2: 3.22053	Sterimol/B3: 4.07469
Sterimol/B4: 8.09224	Sterimol/L: 17.2417

Surface and Volume Properties
Accessible surface: 602.306	Positive charged surface: 343.947	Negative charged surface: 258.36	Volume: 325
Hydrophobic surface: 538.016	Hydrophilic surface: 64.29

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.