MMsINC Database Search


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MMsINC code: MMs02211837

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

Oc1c(cccc1\C=N\c1cc(ccc1O)CCC)CC

InChI:

InChI=1/C18H21NO2/c1-3-6-13-9-10-17(20)16(11-13)19-12-15-8-5-7-14(4-2)18(15)21/h5,7-12,20-21H,3-4,6H2,1-2H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8934 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.76577	SlogP: 4.36324	Reactive groups: 0

Topological Properties
Globularity: 0.0478383	Sterimol/B1: 3.01331	Sterimol/B2: 3.22671	Sterimol/B3: 3.55583
Sterimol/B4: 7.19713	Sterimol/L: 16.2483

Surface and Volume Properties
Accessible surface: 565.246	Positive charged surface: 378.075	Negative charged surface: 187.171	Volume: 296.375
Hydrophobic surface: 441.446	Hydrophilic surface: 123.8

Pharmacophoric Properties
Hydrogen bond donors: 2	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.