MMsINC Database Search


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MMsINC code: MMs03053761

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CC)c1cc(ccc1)C1Nc2c(C1)cc(OCC)cc2

InChI:

InChI=1/C18H21NO2/c1-3-20-15-7-5-6-13(10-15)18-12-14-11-16(21-4-2)8-9-17(14)19-18/h5-11,18-19H,3-4,12H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0382 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.88829	SlogP: 4.28877	Reactive groups: 0

Topological Properties
Globularity: 0.0539507	Sterimol/B1: 3.35655	Sterimol/B2: 3.46478	Sterimol/B3: 4.38774
Sterimol/B4: 4.83552	Sterimol/L: 19.7348

Surface and Volume Properties
Accessible surface: 571.143	Positive charged surface: 395.526	Negative charged surface: 175.617	Volume: 293.125
Hydrophobic surface: 485.852	Hydrophilic surface: 85.291

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.