MMsINC Database Search


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MMsINC code: MMs00502487

Type: Neutral
Formula: C₁₈H₂₃FN₂O₃

SMILES:

Fc1ccc(cc1)C1N(CCN(CC)CC)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C18H23FN2O3/c1-4-20(5-2)10-11-21-16(13-6-8-14(19)9-7-13)15(12(3)22)17(23)18(21)24/h6-9,15-16H,4-5,10-11H2,1-3H3/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0831 kcal/mol

Physical Properties
Molecular Weight: 334.391 g/mol	logS: -2.84769	SlogP: 1.9206	Reactive groups: 0

Topological Properties
Globularity: 0.19489	Sterimol/B1: 2.33117	Sterimol/B2: 4.93882	Sterimol/B3: 6.34469
Sterimol/B4: 6.73106	Sterimol/L: 14.3768

Surface and Volume Properties
Accessible surface: 572.328	Positive charged surface: 349.227	Negative charged surface: 223.1	Volume: 319.25
Hydrophobic surface: 423.694	Hydrophilic surface: 148.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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