MMsINC Database Search


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MMsINC code: MMs00635713

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(Cc1ccccc1)c1cc(N(CC)CC)ccc1C=O

InChI:

InChI=1/C18H21NO2/c1-3-19(4-2)17-11-10-16(13-20)18(12-17)21-14-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7784 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.7911	SlogP: 4.1907	Reactive groups: 1

Topological Properties
Globularity: 0.0853611	Sterimol/B1: 2.54984	Sterimol/B2: 4.72981	Sterimol/B3: 5.11991
Sterimol/B4: 6.55122	Sterimol/L: 16.2722

Surface and Volume Properties
Accessible surface: 555.123	Positive charged surface: 356.736	Negative charged surface: 198.387	Volume: 297.375
Hydrophobic surface: 431.713	Hydrophilic surface: 123.41

Pharmacophoric Properties
Hydrogen bond donors: 0	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.