MMsINC Database Search


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MMsINC code: MMs02209895

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CC(C)C)c1ccc(cc1)/C(=N\O)/c1ccc(cc1)C

InChI:

InChI=1/C18H21NO2/c1-13(2)12-21-17-10-8-16(9-11-17)18(19-20)15-6-4-14(3)5-7-15/h4-11,13,20H,12H2,1-3H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.979 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.52796	SlogP: 4.25642	Reactive groups: 0

Topological Properties
Globularity: 0.0301805	Sterimol/B1: 2.17771	Sterimol/B2: 2.95076	Sterimol/B3: 3.22798
Sterimol/B4: 8.13645	Sterimol/L: 16.8843

Surface and Volume Properties
Accessible surface: 562.814	Positive charged surface: 362.648	Negative charged surface: 200.166	Volume: 298.25
Hydrophobic surface: 451.299	Hydrophilic surface: 111.515

Pharmacophoric Properties
Hydrogen bond donors: 1	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.