MMsINC Database Search


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MMsINC code: MMs00481679

Type: Neutral
Formula: C₂₄H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)CNC(=O)C(N1Cc2c(cccc2)C1=O)Cc1ccccc1

InChI:

InChI=1/C24H21FN2O2/c25-20-12-10-18(11-13-20)15-26-23(28)22(14-17-6-2-1-3-7-17)27-16-19-8-4-5-9-21(19)24(27)29/h1-13,22H,14-16H2,(H,26,28)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6178 kcal/mol

Physical Properties
Molecular Weight: 388.442 g/mol	logS: -5.61224	SlogP: 4.24197	Reactive groups: 0

Topological Properties
Globularity: 0.0902622	Sterimol/B1: 2.39885	Sterimol/B2: 3.77715	Sterimol/B3: 4.10835
Sterimol/B4: 9.20775	Sterimol/L: 17.7849

Surface and Volume Properties
Accessible surface: 665.006	Positive charged surface: 370.144	Negative charged surface: 294.862	Volume: 374.375
Hydrophobic surface: 603.19	Hydrophilic surface: 61.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.