MMsINC Database Search


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MMsINC code: MMs01631667

Type: Neutral
Formula: C₂₀H₂₆BrNO₂

SMILES:

BrC12CC3(CC(C1)CC(C3)C2)C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C20H26BrNO2/c1-24-17-4-2-14(3-5-17)6-7-22-18(23)19-9-15-8-16(10-19)12-20(21,11-15)13-19/h2-5,15-16H,6-13H2,1H3,(H,22,23)/t15-,16+,19+,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1995 kcal/mol

Physical Properties
Molecular Weight: 392.337 g/mol	logS: -4.49068	SlogP: 4.50767	Reactive groups: 0

Topological Properties
Globularity: 0.0577447	Sterimol/B1: 3.15747	Sterimol/B2: 3.60742	Sterimol/B3: 4.22508
Sterimol/B4: 6.12448	Sterimol/L: 18.5842

Surface and Volume Properties
Accessible surface: 614.601	Positive charged surface: 405.22	Negative charged surface: 209.382	Volume: 349.875
Hydrophobic surface: 495.589	Hydrophilic surface: 119.012

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.