MMsINC Database Search


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MMsINC code: MMs00630692

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)CCNC(=O)c1ccc(cc1C)C

InChI:

InChI=1/C18H21NO2/c1-13-4-9-17(14(2)12-13)18(20)19-11-10-15-5-7-16(21-3)8-6-15/h4-9,12H,10-11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9414 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.3586	SlogP: 3.28451	Reactive groups: 0

Topological Properties
Globularity: 0.0376875	Sterimol/B1: 3.06603	Sterimol/B2: 3.07703	Sterimol/B3: 4.25539
Sterimol/B4: 5.64371	Sterimol/L: 19.4697

Surface and Volume Properties
Accessible surface: 570.954	Positive charged surface: 382.421	Negative charged surface: 188.533	Volume: 294.375
Hydrophobic surface: 529.074	Hydrophilic surface: 41.88

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.