MMsINC Database Search


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MMsINC code: MMs00869955

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

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

InChI:

InChI=1/C18H21NO3/c1-2-3-4-5-13-21-16-8-10-17(11-9-16)22-18(20)15-7-6-12-19-14-15/h6-12,14H,2-5,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5856 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.36582	SlogP: 4.2599	Reactive groups: 0

Topological Properties
Globularity: 0.0199187	Sterimol/B1: 2.92746	Sterimol/B2: 3.11364	Sterimol/B3: 3.13036
Sterimol/B4: 5.59305	Sterimol/L: 21.7501

Surface and Volume Properties
Accessible surface: 614.089	Positive charged surface: 434.539	Negative charged surface: 179.55	Volume: 307.125
Hydrophobic surface: 536.697	Hydrophilic surface: 77.392

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.