MMsINC Database Search


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MMsINC code: MMs00742470

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CCNC(=O)CC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C18H21NO2/c1-21-13-12-19-18(20)14-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9484 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.2595	SlogP: 2.9712	Reactive groups: 0

Topological Properties
Globularity: 0.145788	Sterimol/B1: 3.03482	Sterimol/B2: 3.55836	Sterimol/B3: 4.99844
Sterimol/B4: 7.22349	Sterimol/L: 15.5331

Surface and Volume Properties
Accessible surface: 567.455	Positive charged surface: 399.035	Negative charged surface: 168.42	Volume: 297.875
Hydrophobic surface: 526.602	Hydrophilic surface: 40.853

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.