MMsINC Database Search


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MMsINC code: MMs02802692

Type: Neutral
Formula: C₁₉H₂₅FN₂O₂

SMILES:

Fc1ccc(cc1)C1N(C(CC)(C(=O)NC2CCCC2)C)C(=O)C1

InChI:

InChI=1/C19H25FN2O2/c1-3-19(2,18(24)21-15-6-4-5-7-15)22-16(12-17(22)23)13-8-10-14(20)11-9-13/h8-11,15-16H,3-7,12H2,1-2H3,(H,21,24)/t16-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8126 kcal/mol

Physical Properties
Molecular Weight: 332.419 g/mol	logS: -3.73544	SlogP: 3.4221	Reactive groups: 0

Topological Properties
Globularity: 0.133596	Sterimol/B1: 2.51746	Sterimol/B2: 3.64208	Sterimol/B3: 5.02726
Sterimol/B4: 7.15342	Sterimol/L: 16.111

Surface and Volume Properties
Accessible surface: 561.984	Positive charged surface: 325.38	Negative charged surface: 192.588	Volume: 328.5
Hydrophobic surface: 490.148	Hydrophilic surface: 71.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.