MMsINC Database Search


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MMsINC code: MMs02843883

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(C)c1cc2CC(N=Cc2cc1OC)Cc1ccccc1

InChI:

InChI=1/C18H19NO2/c1-20-17-10-14-9-16(8-13-6-4-3-5-7-13)19-12-15(14)11-18(17)21-2/h3-7,10-12,16H,8-9H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1156 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.59976	SlogP: 3.29004	Reactive groups: 0

Topological Properties
Globularity: 0.0623356	Sterimol/B1: 1.969	Sterimol/B2: 3.50649	Sterimol/B3: 3.82074
Sterimol/B4: 7.57056	Sterimol/L: 15.3376

Surface and Volume Properties
Accessible surface: 548.048	Positive charged surface: 411.068	Negative charged surface: 136.979	Volume: 285.875
Hydrophobic surface: 506.009	Hydrophilic surface: 42.039

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.