MMsINC Database Search


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MMsINC code: MMs00251453

Type: Neutral
Formula: C₂₁H₂₁FN₂O₄

SMILES:

Fc1ccc(cc1)CN(CC1=Cc2cc(OC)c(OC)cc2NC1=O)C(=O)C

InChI:

InChI=1/C21H21FN2O4/c1-13(25)24(11-14-4-6-17(22)7-5-14)12-16-8-15-9-19(27-2)20(28-3)10-18(15)23-21(16)26/h4-10H,11-12H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6654 kcal/mol

Physical Properties
Molecular Weight: 384.407 g/mol	logS: -4.46236	SlogP: 3.4935	Reactive groups: 0

Topological Properties
Globularity: 0.0544959	Sterimol/B1: 2.08362	Sterimol/B2: 2.23507	Sterimol/B3: 4.94274
Sterimol/B4: 8.5935	Sterimol/L: 18.2422

Surface and Volume Properties
Accessible surface: 627.41	Positive charged surface: 420.215	Negative charged surface: 207.195	Volume: 354.625
Hydrophobic surface: 511.159	Hydrophilic surface: 116.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.