MMsINC Database Search


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MMsINC code: MMs00111881

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

OC(=O)C1(CC(Nc2ccccc2)CC1)c1ccccc1

InChI:

InChI=1/C18H19NO2/c20-17(21)18(14-7-3-1-4-8-14)12-11-16(13-18)19-15-9-5-2-6-10-15/h1-10,16,19H,11-13H2,(H,20,21)/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9406 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.50982	SlogP: 3.6736	Reactive groups: 0

Topological Properties
Globularity: 0.0681994	Sterimol/B1: 2.99979	Sterimol/B2: 3.43847	Sterimol/B3: 3.52834
Sterimol/B4: 6.65268	Sterimol/L: 15.976

Surface and Volume Properties
Accessible surface: 520.373	Positive charged surface: 302.349	Negative charged surface: 218.024	Volume: 283.625
Hydrophobic surface: 434.89	Hydrophilic surface: 85.483

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00111882
ASINEX-ZINC00295337