MMsINC Database Search


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MMsINC code: MMs02314217

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

Oc1c(cc(cc1\C=N\c1ccccc1)C(C)(C)C)C

InChI:

InChI=1/C18H21NO/c1-13-10-15(18(2,3)4)11-14(17(13)20)12-19-16-8-6-5-7-9-16/h5-12,20H,1-4H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4174 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -5.12772	SlogP: 4.74872	Reactive groups: 0

Topological Properties
Globularity: 0.0579905	Sterimol/B1: 2.02773	Sterimol/B2: 3.24413	Sterimol/B3: 3.99118
Sterimol/B4: 8.2657	Sterimol/L: 15.4803

Surface and Volume Properties
Accessible surface: 537.646	Positive charged surface: 348.056	Negative charged surface: 189.59	Volume: 287.5
Hydrophobic surface: 442.518	Hydrophilic surface: 95.128

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.