MMsINC Database Search


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MMsINC code: MMs01938425

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

OC(=O)c1ccc(cc1)CNCC#Cc1ccccc1

InChI:

InChI=1/C17H15NO2/c19-17(20)16-10-8-15(9-11-16)13-18-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,18H,12-13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0383 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -3.79092	SlogP: 2.79251	Reactive groups: 0

Topological Properties
Globularity: 0.0638489	Sterimol/B1: 2.81543	Sterimol/B2: 3.53803	Sterimol/B3: 4.02708
Sterimol/B4: 5.84878	Sterimol/L: 17.6073

Surface and Volume Properties
Accessible surface: 553.612	Positive charged surface: 316.353	Negative charged surface: 237.259	Volume: 270.75
Hydrophobic surface: 406.769	Hydrophilic surface: 146.843

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.