MMsINC Database Search


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MMsINC code: MMs02651422

Type: Neutral
Formula: C₁₄H₁₅FN₂O

SMILES:

Fc1ccc(cc1)C(=O)NCCc1n(ccc1)C

InChI:

InChI=1/C14H15FN2O/c1-17-10-2-3-13(17)8-9-16-14(18)11-4-6-12(15)7-5-11/h2-7,10H,8-9H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3662 kcal/mol

Physical Properties
Molecular Weight: 246.285 g/mol	logS: -2.14551	SlogP: 2.49587	Reactive groups: 0

Topological Properties
Globularity: 0.070652	Sterimol/B1: 2.38344	Sterimol/B2: 2.40092	Sterimol/B3: 4.44758
Sterimol/B4: 5.07364	Sterimol/L: 15.9739

Surface and Volume Properties
Accessible surface: 488.854	Positive charged surface: 295.241	Negative charged surface: 193.613	Volume: 241.5
Hydrophobic surface: 421.274	Hydrophilic surface: 67.58

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