MMsINC Database Search


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MMsINC code: MMs00918132

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C(=O)c1cccnc1)c1ccc(cc1)CCCCCC

InChI:

InChI=1/C18H21NO2/c1-2-3-4-5-7-15-9-11-17(12-10-15)21-18(20)16-8-6-13-19-14-16/h6,8-14H,2-5,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.246 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -5.29082	SlogP: 4.42357	Reactive groups: 0

Topological Properties
Globularity: 0.0311211	Sterimol/B1: 2.62175	Sterimol/B2: 2.84102	Sterimol/B3: 4.33702
Sterimol/B4: 4.68263	Sterimol/L: 21.0019

Surface and Volume Properties
Accessible surface: 590.218	Positive charged surface: 414.198	Negative charged surface: 176.021	Volume: 296.875
Hydrophobic surface: 520.227	Hydrophilic surface: 69.991

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.