MMsINC Database Search


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MMsINC code: MMs01465163

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C2CCCC2)cc1

InChI:

InChI=1/C19H21NO2/c21-19(16-8-4-5-9-16)20-17-10-12-18(13-11-17)22-14-15-6-2-1-3-7-15/h1-3,6-7,10-13,16H,4-5,8-9,14H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6373 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.74455	SlogP: 4.6607	Reactive groups: 0

Topological Properties
Globularity: 0.0400282	Sterimol/B1: 3.01998	Sterimol/B2: 3.50239	Sterimol/B3: 3.64358
Sterimol/B4: 4.42583	Sterimol/L: 19.6165

Surface and Volume Properties
Accessible surface: 588.171	Positive charged surface: 375.034	Negative charged surface: 213.138	Volume: 303.375
Hydrophobic surface: 544.008	Hydrophilic surface: 44.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.