MMsINC Database Search


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MMsINC code: MMs02808532

Type: Neutral
Formula: C₂₁H₂₃FN₂O₂

SMILES:

Fc1ccc(N2CC(CC2=O)C(=O)NCc2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C21H23FN2O2/c1-14(2)16-5-3-15(4-6-16)12-23-21(26)17-11-20(25)24(13-17)19-9-7-18(22)8-10-19/h3-10,14,17H,11-13H2,1-2H3,(H,23,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8142 kcal/mol

Physical Properties
Molecular Weight: 354.425 g/mol	logS: -5.00803	SlogP: 3.8848	Reactive groups: 0

Topological Properties
Globularity: 0.0265212	Sterimol/B1: 2.92491	Sterimol/B2: 4.06244	Sterimol/B3: 4.18576
Sterimol/B4: 4.35358	Sterimol/L: 21.292

Surface and Volume Properties
Accessible surface: 637.146	Positive charged surface: 388.509	Negative charged surface: 248.637	Volume: 346.5
Hydrophobic surface: 516.232	Hydrophilic surface: 120.914

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.