MMsINC Database Search


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MMsINC code: MMs01041965

Type: Neutral
Formula: C₁₅H₁₇FN₂O

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)NCCC

InChI:

InChI=1/C15H17FN2O/c1-3-8-17-15(19)13-9-14(18-10(13)2)11-4-6-12(16)7-5-11/h4-7,9,18H,3,8H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6139 kcal/mol

Physical Properties
Molecular Weight: 260.312 g/mol	logS: -3.50676	SlogP: 3.26902	Reactive groups: 0

Topological Properties
Globularity: 0.0120692	Sterimol/B1: 2.37542	Sterimol/B2: 2.50894	Sterimol/B3: 3.64016
Sterimol/B4: 7.26342	Sterimol/L: 15.8437

Surface and Volume Properties
Accessible surface: 513.045	Positive charged surface: 304.684	Negative charged surface: 208.361	Volume: 258.625
Hydrophobic surface: 425.993	Hydrophilic surface: 87.052

Pharmacophoric Properties
Hydrogen bond donors: 2	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.