MMsINC Database Search


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MMsINC code: MMs01180591

Type: Neutral
Formula: C₁₈H₂₁FN₂O₃

SMILES:

Fc1ccc(NC(=O)CCN(C(=O)c2ccoc2C)CCC)cc1

InChI:

InChI=1/C18H21FN2O3/c1-3-10-21(18(23)16-9-12-24-13(16)2)11-8-17(22)20-15-6-4-14(19)5-7-15/h4-7,9,12H,3,8,10-11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1813 kcal/mol

Physical Properties
Molecular Weight: 332.375 g/mol	logS: -4.03937	SlogP: 3.60812	Reactive groups: 0

Topological Properties
Globularity: 0.109835	Sterimol/B1: 2.12036	Sterimol/B2: 3.10294	Sterimol/B3: 4.58856
Sterimol/B4: 9.43539	Sterimol/L: 15.7505

Surface and Volume Properties
Accessible surface: 602.31	Positive charged surface: 347.724	Negative charged surface: 254.587	Volume: 318
Hydrophobic surface: 505.869	Hydrophilic surface: 96.441

Pharmacophoric Properties
Hydrogen bond donors: 1	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.