MMsINC Database Search


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MMsINC code: MMs00993496

Type: Neutral
Formula: C₂₁H₂₇NO₂

SMILES:

O1CCN(CC1)CC(C(O)(CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H27NO2/c1-2-21(23,19-11-7-4-8-12-19)20(18-9-5-3-6-10-18)17-22-13-15-24-16-14-22/h3-12,20,23H,2,13-17H2,1H3/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.466 kcal/mol

Physical Properties
Molecular Weight: 325.452 g/mol	logS: -3.57818	SlogP: 3.7117	Reactive groups: 0

Topological Properties
Globularity: 0.187505	Sterimol/B1: 2.47893	Sterimol/B2: 2.95629	Sterimol/B3: 4.51935
Sterimol/B4: 9.92029	Sterimol/L: 13.0909

Surface and Volume Properties
Accessible surface: 551.975	Positive charged surface: 398.73	Negative charged surface: 153.245	Volume: 335.5
Hydrophobic surface: 505.876	Hydrophilic surface: 46.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00993497
CHEMDIV-ZINC05153036